GENERAL INFO

Title: 000084167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -459.492194572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5677 0.0000 -0.1982 0.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9879 -58.1187 -60.4752 -0.0001 0.7454 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -459.492202603 Eh
Zero-point correction 0.140121 Eh
Thermal correction to Energy 0.148349 Eh
Thermal correction to Enthalpy 0.149294 Eh
Thermal correction to Gibbs Free Energy 0.106906 Eh
Sum of electronic and zero-point Energies -459.352082 Eh
Sum of electronic and thermal Energies -459.343853 Eh
Sum of electronic and thermal Enthalpies -459.342909 Eh
Sum of electronic and thermal Free Energies -459.385296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5606 0.0000 -0.2169 0.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1665 -58.1184 -60.3868 0.0000 1.2016 0.0000

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