GENERAL INFO

Title: 000287192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.839870564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1926 -1.6217 0.3718 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3822 -62.7484 -62.3224 -3.7710 3.2864 0.7466

JOB |

Energies

Energy Value Units
SCF Done: -462.839862143 Eh
Zero-point correction 0.195769 Eh
Thermal correction to Energy 0.203686 Eh
Thermal correction to Enthalpy 0.204630 Eh
Thermal correction to Gibbs Free Energy 0.163566 Eh
Sum of electronic and zero-point Energies -462.644094 Eh
Sum of electronic and thermal Energies -462.636176 Eh
Sum of electronic and thermal Enthalpies -462.635232 Eh
Sum of electronic and thermal Free Energies -462.676296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2390 -1.4569 -0.5904 3.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3550 -62.4956 -62.7682 3.2062 4.0742 -0.7863

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