GENERAL INFO

Title: 000032031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19807
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: -538.027518308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3725 1.2846 0.1743 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6510 -68.5647 -72.8179 6.2376 1.7047 1.3621

JOB |

Energies

Energy Value Units
SCF Done: -538.027509315 Eh
Zero-point correction 0.193911 Eh
Thermal correction to Energy 0.205648 Eh
Thermal correction to Enthalpy 0.206592 Eh
Thermal correction to Gibbs Free Energy 0.155793 Eh
Sum of electronic and zero-point Energies -537.833598 Eh
Sum of electronic and thermal Energies -537.821861 Eh
Sum of electronic and thermal Enthalpies -537.820917 Eh
Sum of electronic and thermal Free Energies -537.871717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3088 -1.3590 0.0688 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7851 -68.5571 -73.1750 -5.7146 -0.2637 -0.0251

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