GENERAL INFO

Title: 000079695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.530092482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2601 -1.4754 0.5476 1.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9117 -90.2140 -79.6351 -7.6786 2.7775 4.5441

JOB |

Energies

Energy Value Units
SCF Done: -616.530093799 Eh
Zero-point correction 0.251693 Eh
Thermal correction to Energy 0.266168 Eh
Thermal correction to Enthalpy 0.267112 Eh
Thermal correction to Gibbs Free Energy 0.206140 Eh
Sum of electronic and zero-point Energies -616.278401 Eh
Sum of electronic and thermal Energies -616.263926 Eh
Sum of electronic and thermal Enthalpies -616.262982 Eh
Sum of electronic and thermal Free Energies -616.323954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2653 -1.5564 -0.2256 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9641 -91.6897 -78.2680 -7.6979 -1.1958 -2.0845

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