GENERAL INFO

Title: 000012632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -497.565890894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0604 0.9927 -0.0006 3.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9595 -59.8057 -64.7237 7.2860 0.0020 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -497.565866989 Eh
Zero-point correction 0.145552 Eh
Thermal correction to Energy 0.154767 Eh
Thermal correction to Enthalpy 0.155711 Eh
Thermal correction to Gibbs Free Energy 0.111074 Eh
Sum of electronic and zero-point Energies -497.420315 Eh
Sum of electronic and thermal Energies -497.411100 Eh
Sum of electronic and thermal Enthalpies -497.410156 Eh
Sum of electronic and thermal Free Energies -497.454793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0980 -0.8684 0.0006 3.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5688 -59.3270 -64.7239 -7.1940 -0.0018 -0.0012

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