GENERAL INFO

Title: 000233147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2
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: -497.576395033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6652 4.5782 -0.0048 5.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4089 -57.6893 -65.0619 -3.1593 0.0160 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -497.576394964 Eh
Zero-point correction 0.146205 Eh
Thermal correction to Energy 0.155153 Eh
Thermal correction to Enthalpy 0.156098 Eh
Thermal correction to Gibbs Free Energy 0.111967 Eh
Sum of electronic and zero-point Energies -497.430190 Eh
Sum of electronic and thermal Energies -497.421242 Eh
Sum of electronic and thermal Enthalpies -497.420297 Eh
Sum of electronic and thermal Free Energies -497.464428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6528 4.5854 -0.0038 5.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4239 -58.0841 -65.0620 -3.3254 0.0160 0.0164

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