GENERAL INFO

Title: opt_freq_neutral_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427736
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C7H6O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )
Calculation type: Single point
Method: DFT ( wb97m-d4rev )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.203779
C2 C4 1.487359
C2 O3 1.350971
O3 H10 0.967367
C4 C9 1.391029
C4 C5 1.390849
C5 C6 1.384171
C5 H11 1.080372
C6 C7 1.388620
C6 H12 1.081085
C7 C8 1.387718
C7 H13 1.081630
C8 C9 1.385747
C8 H14 1.081123
C9 H15 1.079495

Total SCF energy

Value Units
Total Energy -421.09541099793120 Eh
Nuclear Repulsion 406.59762250949905 Eh
Electronic Energy -827.69303527007457 Eh
One Electron Energy -1376.67863603606656 Eh
Two Electron Energy 548.98560076599199 Eh
Potential Energy -840.84673706346871 Eh
Kinetic Energy 419.75132606553751 Eh
Virial Ratio 2.00320209812079

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 4.749530229 -4.239718176 0.509812053
y 1.532817872 -0.915875131 0.616942741
z -0.121222107 0.051093493 -0.070128614
μ [Debye] 2.042069657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -421.095411 Eh
Dispersion correction -0.0187793 Eh
Final Single Point Energy -421.1141903 Eh
Nuclear Repulsion 406.59762251 Eh
Zero point vibrational energy 0.11634253 Eh
Total enthalpy -420.98979935 Eh
Final Gibbs free energy -421.02949927 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.203779
C2 C4 1.487359
C2 O3 1.350971
O3 H10 0.967367
C4 C9 1.391029
C4 C5 1.390849
C5 C6 1.384171
C5 H11 1.080372
C6 C7 1.388620
C6 H12 1.081085
C7 C8 1.387718
C7 H13 1.081630
C8 C9 1.385747
C8 H14 1.081123
C9 H15 1.079495

Total SCF energy

Value Units
Total Energy -421.11799018399000 Eh
Nuclear Repulsion 406.59764506333744 Eh
Electronic Energy -827.71563593347889 Eh
One Electron Energy -1376.72508006003773 Eh
Two Electron Energy 549.00944412655883 Eh
Potential Energy -840.79200552190014 Eh
Kinetic Energy 419.67401533791019 Eh
Virial Ratio 2.00344070586528

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 4.749530229 -4.237334352 0.512195877
y 1.532817872 -0.915760095 0.617057777
z -0.121222107 0.051102232 -0.070119876
μ [Debye] 2.046142201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -421.11799018 Eh
Dispersion correction -0.0187793 Eh
Final Single Point Energy -421.13676949 Eh
Nuclear Repulsion 406.59764506 Eh

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