GENERAL INFO

Title: 000085879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53965
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: -617.685690122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2956 -2.1919 0.9177 2.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5299 -88.1613 -86.0195 4.8834 -3.7648 3.3942

JOB |

Energies

Energy Value Units
SCF Done: -617.685695729 Eh
Zero-point correction 0.271055 Eh
Thermal correction to Energy 0.286103 Eh
Thermal correction to Enthalpy 0.287047 Eh
Thermal correction to Gibbs Free Energy 0.228048 Eh
Sum of electronic and zero-point Energies -617.414641 Eh
Sum of electronic and thermal Energies -617.399593 Eh
Sum of electronic and thermal Enthalpies -617.398649 Eh
Sum of electronic and thermal Free Energies -617.457647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3210 2.3710 0.0960 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7368 -90.1405 -83.7266 -6.1505 1.6731 1.1186

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