GENERAL INFO

Title: 000291297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.799350249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6771 0.2790 0.2184 3.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1093 -72.8524 -71.4695 -1.4880 0.1364 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -536.799345482 Eh
Zero-point correction 0.170605 Eh
Thermal correction to Energy 0.182558 Eh
Thermal correction to Enthalpy 0.183502 Eh
Thermal correction to Gibbs Free Energy 0.131037 Eh
Sum of electronic and zero-point Energies -536.628740 Eh
Sum of electronic and thermal Energies -536.616788 Eh
Sum of electronic and thermal Enthalpies -536.615844 Eh
Sum of electronic and thermal Free Energies -536.668309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6876 0.2232 0.0138 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8453 -72.8013 -71.4548 -1.5178 0.1021 0.0313

Report data Creative Commons License
This HTML file Creative Commons License