GENERAL INFO

Title: /Fragment CO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337090
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: CO2
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 O2 1.154618
C1 O3 1.154617

Total SCF energy

Value Units
Total Energy -188.55997599 Eh
Nuclear Repulsion 53.82603517 Eh
Electronic Energy -242.38601116 Eh
One Electron Energy -363.78694788 Eh
Two Electron Energy 121.40093672 Eh
Potential Energy -375.62229215 Eh
Kinetic Energy 187.06231616 Eh
Virial Ratio 2.00800621

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y -0.00000 0.00000 0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 0.00000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -188.55997599 Eh
Final Single Point Energy -188.59697295
Nuclear Repulsion 53.82603517 Eh
Zero point vibrational energy 0.0119846 Eh
Total enthalpy -188.5814489 Eh
Final Gibbs free energy -188.60566266 Eh

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