GENERAL INFO

Title: C_3_P_1_3_O_P_1_3_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487180
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H6O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 H7 1.087291
C1 C2 1.510198
C1 H5 1.091411
C1 H6 1.092390
C2 O4 1.203081
C2 C3 1.510514
C3 H9 1.092725
C3 H8 1.090995
C3 H10 1.087352

Total SCF energy

Value Units
Total Energy -192.74774556 Eh
Nuclear Repulsion 119.80233855 Eh
Electronic Energy -312.55008412 Eh
One Electron Energy -498.03579796 Eh
Two Electron Energy 185.48571384 Eh
Potential Energy -384.09908232 Eh
Kinetic Energy 191.35133675 Eh
Virial Ratio 2.00729762

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.14752 0.11519 -0.03233
y -4.48155 3.48454 -0.99701
z 2.49791 -1.94112 0.55679
μ [Debye] 2.90376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -192.74774556 Eh
Dispersion correction -0.00331763 Eh
Final Single Point Energy -192.73842154 Eh
Nuclear Repulsion 119.80233855 Eh
Zero point vibrational energy 0.08636962 Eh
Total enthalpy -192.64586079 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00424018 Eh
Rotational entropy 0.01146094 Eh
Translational entropy 0.01810171 Eh
Final entropy 0.03380283 Eh
Final Gibbs free energy -192.67966361 Eh

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