GENERAL INFO

Title: 000143976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.319192405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 -0.8896 -1.3691 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8512 -79.6031 -77.2095 4.8996 4.7803 3.7710

JOB |

Energies

Energy Value Units
SCF Done: -541.319197939 Eh
Zero-point correction 0.246513 Eh
Thermal correction to Energy 0.259687 Eh
Thermal correction to Enthalpy 0.260631 Eh
Thermal correction to Gibbs Free Energy 0.206676 Eh
Sum of electronic and zero-point Energies -541.072685 Eh
Sum of electronic and thermal Energies -541.059511 Eh
Sum of electronic and thermal Enthalpies -541.058567 Eh
Sum of electronic and thermal Free Energies -541.112522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 -0.8260 -1.3968 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5114 -80.1010 -77.1216 4.4868 4.9561 3.4804

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