GENERAL INFO

Title: 000061780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.681506239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5735 -0.2783 1.6974 1.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0648 -78.1892 -91.3816 0.0610 7.1833 -1.5084

JOB |

Energies

Energy Value Units
SCF Done: -617.681470404 Eh
Zero-point correction 0.271832 Eh
Thermal correction to Energy 0.287450 Eh
Thermal correction to Enthalpy 0.288394 Eh
Thermal correction to Gibbs Free Energy 0.226440 Eh
Sum of electronic and zero-point Energies -617.409639 Eh
Sum of electronic and thermal Energies -617.394021 Eh
Sum of electronic and thermal Enthalpies -617.393076 Eh
Sum of electronic and thermal Free Energies -617.455031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 0.0236 -1.7125 1.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4530 -79.1118 -90.0479 -1.0908 7.3827 3.3213

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