GENERAL INFO

Title: 000138326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 1
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: -538.994588155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1690 0.0810 -0.0083 1.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2563 -65.8641 -81.9685 -3.8642 0.0535 -0.2093

JOB |

Energies

Energy Value Units
SCF Done: -538.994556483 Eh
Zero-point correction 0.202790 Eh
Thermal correction to Energy 0.214610 Eh
Thermal correction to Enthalpy 0.215554 Eh
Thermal correction to Gibbs Free Energy 0.165447 Eh
Sum of electronic and zero-point Energies -538.791766 Eh
Sum of electronic and thermal Energies -538.779946 Eh
Sum of electronic and thermal Enthalpies -538.779002 Eh
Sum of electronic and thermal Free Energies -538.829110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -0.0173 -0.0042 1.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6914 -65.2554 -81.9696 -3.3812 -0.0009 0.0178

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