GENERAL INFO

Title: 000008658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8557
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: -459.485801927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6226 1.2817 -0.0007 5.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9211 -52.0367 -60.9197 8.3043 -0.0049 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -459.485782946 Eh
Zero-point correction 0.139147 Eh
Thermal correction to Energy 0.148236 Eh
Thermal correction to Enthalpy 0.149181 Eh
Thermal correction to Gibbs Free Energy 0.104924 Eh
Sum of electronic and zero-point Energies -459.346636 Eh
Sum of electronic and thermal Energies -459.337547 Eh
Sum of electronic and thermal Enthalpies -459.336602 Eh
Sum of electronic and thermal Free Energies -459.380859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1467 2.6022 0.0007 5.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5359 -56.1481 -60.9195 8.9962 -0.0052 0.0000

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