/CO2 CO2_CPCM

GENERAL INFO

Title:	/CO2 CO2_CPCM
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322397
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	CO2
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:	-185.072596965	Eh

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Energies

Energy	Value	Units
SCF Done:	-185.072596965	Eh
Zero-point correction	0.011580	Eh
Thermal correction to Energy	0.014307	Eh
Thermal correction to Enthalpy	0.015251	Eh
Thermal correction to Gibbs Free Energy	-0.009207	Eh
Sum of electronic and zero-point Energies	-185.061017	Eh
Sum of electronic and thermal Energies	-185.058290	Eh
Sum of electronic and thermal Enthalpies	-185.057346	Eh
Sum of electronic and thermal Free Energies	-185.081804	Eh

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-186.569817820	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.3176	-14.3176	-21.8812	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-186.569817820	Eh
Zero-point correction	0.011749	Eh
Thermal correction to Energy	0.014381	Eh
Thermal correction to Enthalpy	0.015325	Eh
Thermal correction to Gibbs Free Energy	-0.008941	Eh
Sum of electronic and zero-point Energies	-186.558069	Eh
Sum of electronic and thermal Energies	-186.555437	Eh
Sum of electronic and thermal Enthalpies	-186.554493	Eh
Sum of electronic and thermal Free Energies	-186.578759	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.3176	-14.3176	-21.8812	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.639871895	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.4249	-14.4249	-20.3453	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.639871895	Eh
Zero-point correction	0.012509	Eh
Thermal correction to Energy	0.015076	Eh
Thermal correction to Enthalpy	0.016020	Eh
Thermal correction to Gibbs Free Energy	-0.008135	Eh
Sum of electronic and zero-point Energies	-187.627363	Eh
Sum of electronic and thermal Energies	-187.624796	Eh
Sum of electronic and thermal Enthalpies	-187.623852	Eh
Sum of electronic and thermal Free Energies	-187.648007	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.4249	-14.4249	-20.3453	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.644913246	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.7100	-14.7100	-20.8533	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.644913246	Eh
Zero-point correction	0.012448	Eh
Thermal correction to Energy	0.015010	Eh
Thermal correction to Enthalpy	0.015954	Eh
Thermal correction to Gibbs Free Energy	-0.008196	Eh
Sum of electronic and zero-point Energies	-187.632466	Eh
Sum of electronic and thermal Energies	-187.629903	Eh
Sum of electronic and thermal Enthalpies	-187.628959	Eh
Sum of electronic and thermal Free Energies	-187.653109	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.7100	-14.7100	-20.8533	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.634282586	Eh


alpha-alpha	T2 =	0.2090990241e-01	E2 =	-0.6721260278e-01
alpha-beta	T2 =	0.1038790257e+00	E2 =	-0.3421935829e+00
beta-beta	T2 =	0.2090990241e-01	E2 =	-0.6721260278e-01
	ANorm	0.1070373220e+01
	E2	-0.4766187884e+00
	EUMP2	-0.18811090137493e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.6027	-14.6027	-20.6533	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.634282586	Eh
Zero-point correction	0.011453	Eh
Thermal correction to Energy	0.014112	Eh
Thermal correction to Enthalpy	0.015056	Eh
Thermal correction to Gibbs Free Energy	-0.009287	Eh
Sum of electronic and zero-point Energies	-188.099449	Eh
Sum of electronic and thermal Energies	-188.096790	Eh
Sum of electronic and thermal Enthalpies	-188.095845	Eh
Sum of electronic and thermal Free Energies	-188.120188	Eh


alpha-alpha	T2 =	0.2090990240e-01	E2 =	-0.6721260277e-01
alpha-beta	T2 =	0.1038790257e+00	E2 =	-0.3421935828e+00
beta-beta	T2 =	0.2090990240e-01	E2 =	-0.6721260277e-01
	ANorm	0.1513736325e+01
	E2	-0.4766187884e+00
	EUMP2	-0.18811090137485e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.6027	-14.6027	-20.6533	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.639078491	Eh


alpha-alpha	T2 =	0.2147667566e-01	E2 =	-0.6805397515e-01
alpha-beta	T2 =	0.1062971844e+00	E2 =	-0.3465068953e+00
beta-beta	T2 =	0.2147667566e-01	E2 =	-0.6805397515e-01
	ANorm	0.1072031033e+01
	E2	-0.4826148456e+00
	EUMP2	-0.18812169333682e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.9085	-14.9085	-21.1720	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-187.639078491	Eh
Zero-point correction	0.011317	Eh
Thermal correction to Energy	0.013978	Eh
Thermal correction to Enthalpy	0.014922	Eh
Thermal correction to Gibbs Free Energy	-0.009424	Eh
Sum of electronic and zero-point Energies	-188.110376	Eh
Sum of electronic and thermal Energies	-188.107716	Eh
Sum of electronic and thermal Enthalpies	-188.106772	Eh
Sum of electronic and thermal Free Energies	-188.131118	Eh


alpha-alpha	T2 =	0.2147667566e-01	E2 =	-0.6805397516e-01
alpha-beta	T2 =	0.1062971844e+00	E2 =	-0.3465068953e+00
beta-beta	T2 =	0.2147667566e-01	E2 =	-0.6805397516e-01
	ANorm	0.1516080826e+01
	E2	-0.4826148457e+00
	EUMP2	-0.18812169333687e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.9085	-14.9085	-21.1720	0.0000	0.0000	0.0000

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