GENERAL INFO

Title: 000009015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -421.432620104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 -0.1017 -0.0003 0.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2289 -47.9307 -56.8184 11.9029 0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -421.432607225 Eh
Zero-point correction 0.133365 Eh
Thermal correction to Energy 0.141754 Eh
Thermal correction to Enthalpy 0.142698 Eh
Thermal correction to Gibbs Free Energy 0.100463 Eh
Sum of electronic and zero-point Energies -421.299243 Eh
Sum of electronic and thermal Energies -421.290853 Eh
Sum of electronic and thermal Enthalpies -421.289909 Eh
Sum of electronic and thermal Free Energies -421.332144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 0.1188 0.0003 0.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6457 -48.5623 -56.8184 -11.7732 -0.0008 -0.0004

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