/HCO2H HCO2H

GENERAL INFO

Title:	/HCO2H HCO2H
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322396
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	CH2O2
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:

0 1

Full point group


Full point group		NOp

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Energies

Energy	Value	Units
SCF Done:	-186.217884191	Eh

Energy	Value	Units

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Energies

Energy	Value	Units
SCF Done:	-186.217884191	Eh
Zero-point correction	0.038134	Eh
Thermal correction to Energy	0.041314	Eh
Thermal correction to Enthalpy	0.042258	Eh
Thermal correction to Gibbs Free Energy	0.013987	Eh
Sum of electronic and zero-point Energies	-186.179750	Eh
Sum of electronic and thermal Energies	-186.176571	Eh
Sum of electronic and thermal Enthalpies	-186.175626	Eh
Sum of electronic and thermal Free Energies	-186.203897	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-187.700199281	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.3719	-0.2857	0.0000	1.4014

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-23.2078	-11.8910	-16.4512	-0.1491	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.700199281	Eh
Zero-point correction	0.036044	Eh
Thermal correction to Energy	0.039172	Eh
Thermal correction to Enthalpy	0.040116	Eh
Thermal correction to Gibbs Free Energy	0.011975	Eh
Sum of electronic and zero-point Energies	-187.664155	Eh
Sum of electronic and thermal Energies	-187.661028	Eh
Sum of electronic and thermal Enthalpies	-187.660083	Eh
Sum of electronic and thermal Free Energies	-187.688225	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.3719	-0.2857	0.0000	1.4014

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-23.2078	-11.8910	-16.4512	-0.1491	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-188.762309570	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.5776	-0.2311	0.0000	1.5944

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-22.3706	-12.2447	-16.5754	-0.1441	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.762309570	Eh
Zero-point correction	0.037048	Eh
Thermal correction to Energy	0.040144	Eh
Thermal correction to Enthalpy	0.041088	Eh
Thermal correction to Gibbs Free Energy	0.013035	Eh
Sum of electronic and zero-point Energies	-188.725261	Eh
Sum of electronic and thermal Energies	-188.722166	Eh
Sum of electronic and thermal Enthalpies	-188.721222	Eh
Sum of electronic and thermal Free Energies	-188.749274	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.5776	-0.2311	0.0000	1.5944

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-22.3706	-12.2447	-16.5754	-0.1441	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.769184634	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.6915	-0.1783	0.0000	1.7008

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-23.0717	-12.3851	-17.0002	-0.0963	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.769184634	Eh
Zero-point correction	0.036867	Eh
Thermal correction to Energy	0.039969	Eh
Thermal correction to Enthalpy	0.040913	Eh
Thermal correction to Gibbs Free Energy	0.012850	Eh
Sum of electronic and zero-point Energies	-188.732318	Eh
Sum of electronic and thermal Energies	-188.729215	Eh
Sum of electronic and thermal Enthalpies	-188.728271	Eh
Sum of electronic and thermal Free Energies	-188.756335	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.6915	-0.1783	0.0000	1.7008

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-23.0717	-12.3851	-17.0002	-0.0963	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.758415369	Eh


alpha-alpha	T2 =	0.1915116848e-01	E2 =	-0.6543402866e-01
alpha-beta	T2 =	0.1032717312e+00	E2 =	-0.3524968309e+00
beta-beta	T2 =	0.1915116848e-01	E2 =	-0.6543402866e-01
	ANorm	0.1068444696e+01
	E2	-0.4833648882e+00
	EUMP2	-0.18924178025739e+03

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.5827	-0.1347	0.0000	1.5885

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-22.7156	-12.2116	-16.7376	-0.2884	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.758415369	Eh
Zero-point correction	0.034244	Eh
Thermal correction to Energy	0.037395	Eh
Thermal correction to Enthalpy	0.038339	Eh
Thermal correction to Gibbs Free Energy	0.010151	Eh
Sum of electronic and zero-point Energies	-189.207536	Eh
Sum of electronic and thermal Energies	-189.204385	Eh
Sum of electronic and thermal Enthalpies	-189.203441	Eh
Sum of electronic and thermal Free Energies	-189.231629	Eh


alpha-alpha	T2 =	0.1915116838e-01	E2 =	-0.6543402847e-01
alpha-beta	T2 =	0.1032717311e+00	E2 =	-0.3524968304e+00
beta-beta	T2 =	0.1915116838e-01	E2 =	-0.6543402847e-01
	ANorm	0.1511008979e+01
	E2	-0.4833648874e+00
	EUMP2	-0.18924178025656e+03

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.5827	-0.1347	0.0000	1.5885

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-22.7156	-12.2116	-16.7376	-0.2884	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-188.765020152	Eh


alpha-alpha	T2 =	0.2001941446e-01	E2 =	-0.6667293342e-01
alpha-beta	T2 =	0.1068733223e+00	E2 =	-0.3583895031e+00
beta-beta	T2 =	0.2001941446e-01	E2 =	-0.6667293342e-01
	ANorm	0.1070939845e+01
	E2	-0.4917353700e+00
	EUMP2	-0.18925675552213e+03

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7102	-0.0845	0.0000	1.7123

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-23.4427	-12.3180	-17.1937	-0.2309	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-188.765020152	Eh
Zero-point correction	0.033887	Eh
Thermal correction to Energy	0.037055	Eh
Thermal correction to Enthalpy	0.038000	Eh
Thermal correction to Gibbs Free Energy	0.009782	Eh
Sum of electronic and zero-point Energies	-189.222869	Eh
Sum of electronic and thermal Energies	-189.219700	Eh
Sum of electronic and thermal Enthalpies	-189.218756	Eh
Sum of electronic and thermal Free Energies	-189.246973	Eh


alpha-alpha	T2 =	0.2001941436e-01	E2 =	-0.6667293324e-01
alpha-beta	T2 =	0.1068733222e+00	E2 =	-0.3583895028e+00
beta-beta	T2 =	0.2001941436e-01	E2 =	-0.6667293324e-01
	ANorm	0.1514537653e+01
	E2	-0.4917353693e+00
	EUMP2	-0.18925675552142e+03

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7102	-0.0845	0.0000	1.7123

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-23.4427	-12.3180	-17.1937	-0.2309	0.0000	0.0000

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