/HCO2_- HCO2_-

GENERAL INFO

Title:	/HCO2_- HCO2_-
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322393
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	CHO2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Full point group


Full point group		NOp

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Energies

Energy	Value	Units
SCF Done:	-185.456277113	Eh

Energy	Value	Units

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Energies

Energy	Value	Units
SCF Done:	-185.456277113	Eh
Zero-point correction	0.022828	Eh
Thermal correction to Energy	0.025780	Eh
Thermal correction to Enthalpy	0.026725	Eh
Thermal correction to Gibbs Free Energy	-0.000345	Eh
Sum of electronic and zero-point Energies	-185.433449	Eh
Sum of electronic and thermal Energies	-185.430497	Eh
Sum of electronic and thermal Enthalpies	-185.429553	Eh
Sum of electronic and thermal Free Energies	-185.456622	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-187.104632270	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.4585	1.4585

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.0951	-27.7813	-19.0776	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.104632270	Eh
Zero-point correction	0.021925	Eh
Thermal correction to Energy	0.024855	Eh
Thermal correction to Enthalpy	0.025799	Eh
Thermal correction to Gibbs Free Energy	-0.001197	Eh
Sum of electronic and zero-point Energies	-187.082707	Eh
Sum of electronic and thermal Energies	-187.079777	Eh
Sum of electronic and thermal Enthalpies	-187.078833	Eh
Sum of electronic and thermal Free Energies	-187.105829	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.4585	1.4585

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.0951	-27.7813	-19.0776	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.182626019	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.4574	1.4574

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.5017	-27.5795	-19.3206	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.182626019	Eh
Zero-point correction	0.022395	Eh
Thermal correction to Energy	0.025320	Eh
Thermal correction to Enthalpy	0.026265	Eh
Thermal correction to Gibbs Free Energy	-0.000691	Eh
Sum of electronic and zero-point Energies	-188.160232	Eh
Sum of electronic and thermal Energies	-188.157306	Eh
Sum of electronic and thermal Enthalpies	-188.156361	Eh
Sum of electronic and thermal Free Energies	-188.183317	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.4574	1.4574

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.5017	-27.5795	-19.3206	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.208194348	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.9410	1.9410

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.7483	-29.6132	-20.1865	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.208194348	Eh
Zero-point correction	0.022236	Eh
Thermal correction to Energy	0.025170	Eh
Thermal correction to Enthalpy	0.026114	Eh
Thermal correction to Gibbs Free Energy	-0.000857	Eh
Sum of electronic and zero-point Energies	-188.185958	Eh
Sum of electronic and thermal Energies	-188.183025	Eh
Sum of electronic and thermal Enthalpies	-188.182080	Eh
Sum of electronic and thermal Free Energies	-188.209051	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.9410	1.9410

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.7483	-29.6132	-20.1865	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.179609419	Eh


alpha-alpha	T2 =	0.2014876062e-01	E2 =	-0.6766900755e-01
alpha-beta	T2 =	0.1048291205e+00	E2 =	-0.3530271348e+00
beta-beta	T2 =	0.2014876062e-01	E2 =	-0.6766900755e-01
	ANorm	0.1070105902e+01
	E2	-0.4883651499e+00
	EUMP2	-0.18866797456915e+03

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.5701	1.5701

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.6326	-28.0350	-19.2855	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.179609419	Eh
Zero-point correction	0.020712	Eh
Thermal correction to Energy	0.023676	Eh
Thermal correction to Enthalpy	0.024620	Eh
Thermal correction to Gibbs Free Energy	-0.002448	Eh
Sum of electronic and zero-point Energies	-188.647263	Eh
Sum of electronic and thermal Energies	-188.644299	Eh
Sum of electronic and thermal Enthalpies	-188.643354	Eh
Sum of electronic and thermal Free Energies	-188.670423	Eh


alpha-alpha	T2 =	0.2014876065e-01	E2 =	-0.6766900762e-01
alpha-beta	T2 =	0.1048291205e+00	E2 =	-0.3530271349e+00
beta-beta	T2 =	0.2014876065e-01	E2 =	-0.6766900762e-01
	ANorm	0.1513358280e+01
	E2	-0.4883651501e+00
	EUMP2	-0.18866797456940e+03

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.5701	1.5701

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.6326	-28.0350	-19.2855	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.204710731	Eh


alpha-alpha	T2 =	0.2240436077e-01	E2 =	-0.7057381745e-01
alpha-beta	T2 =	0.1139676233e+00	E2 =	-0.3655214249e+00
beta-beta	T2 =	0.2240436077e-01	E2 =	-0.7057381745e-01
	ANorm	0.1076464744e+01
	E2	-0.5066690598e+00
	EUMP2	-0.18871137979090e+03

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.0965	2.0965

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.9310	-30.1625	-20.1008	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.204710731	Eh
Zero-point correction	0.020392	Eh
Thermal correction to Energy	0.023375	Eh
Thermal correction to Enthalpy	0.024319	Eh
Thermal correction to Gibbs Free Energy	-0.002787	Eh
Sum of electronic and zero-point Energies	-188.690988	Eh
Sum of electronic and thermal Energies	-188.688005	Eh
Sum of electronic and thermal Enthalpies	-188.687061	Eh
Sum of electronic and thermal Free Energies	-188.714167	Eh


alpha-alpha	T2 =	0.2240436083e-01	E2 =	-0.7057381754e-01
alpha-beta	T2 =	0.1139676234e+00	E2 =	-0.3655214250e+00
beta-beta	T2 =	0.2240436083e-01	E2 =	-0.7057381754e-01
	ANorm	0.1522351040e+01
	E2	-0.5066690601e+00
	EUMP2	-0.18871137979122e+03

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.0965	2.0965

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.9310	-30.1625	-20.1008	0.0000	0.0000	0.0000

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