GENERAL INFO

Title: 000136688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69396
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: -538.026866075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2692 -0.0615 1.4447 1.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1297 -64.2808 -79.1302 0.3711 5.9411 0.6104

JOB |

Energies

Energy Value Units
SCF Done: -538.026898052 Eh
Zero-point correction 0.192738 Eh
Thermal correction to Energy 0.204755 Eh
Thermal correction to Enthalpy 0.205699 Eh
Thermal correction to Gibbs Free Energy 0.153551 Eh
Sum of electronic and zero-point Energies -537.834160 Eh
Sum of electronic and thermal Energies -537.822143 Eh
Sum of electronic and thermal Enthalpies -537.821199 Eh
Sum of electronic and thermal Free Energies -537.873347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2637 -0.2068 -1.4321 1.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1246 -64.4338 -78.8406 -1.7813 -5.5292 -1.9280

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