GENERAL INFO

Title: 000138006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.991994589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 0.1886 -1.7034 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4198 -70.6720 -68.7746 0.1399 -3.2858 0.5164

JOB |

Energies

Energy Value Units
SCF Done: -537.992011932 Eh
Zero-point correction 0.196467 Eh
Thermal correction to Energy 0.207260 Eh
Thermal correction to Enthalpy 0.208204 Eh
Thermal correction to Gibbs Free Energy 0.159255 Eh
Sum of electronic and zero-point Energies -537.795545 Eh
Sum of electronic and thermal Energies -537.784752 Eh
Sum of electronic and thermal Enthalpies -537.783808 Eh
Sum of electronic and thermal Free Energies -537.832757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5053 0.7555 -1.4979 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8063 -69.4357 -69.2612 -1.6143 2.7391 -1.4033

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