GENERAL INFO

Title: 000176448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106799
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: -497.564164804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7478 3.0599 1.0589 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8973 -68.0391 -65.7478 -10.3807 -2.3164 4.6069

JOB |

Energies

Energy Value Units
SCF Done: -497.564168204 Eh
Zero-point correction 0.146006 Eh
Thermal correction to Energy 0.154970 Eh
Thermal correction to Enthalpy 0.155914 Eh
Thermal correction to Gibbs Free Energy 0.111838 Eh
Sum of electronic and zero-point Energies -497.418163 Eh
Sum of electronic and thermal Energies -497.409198 Eh
Sum of electronic and thermal Enthalpies -497.408254 Eh
Sum of electronic and thermal Free Energies -497.452331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4052 -3.0505 1.2543 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7990 -70.4787 -65.6654 -8.5096 2.3911 -3.5100

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