GENERAL INFO

Title: 000131526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75160
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: -617.704046520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0581 1.7930 0.3622 2.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6279 -93.3797 -84.6199 -0.5008 2.8315 -0.5240

JOB |

Energies

Energy Value Units
SCF Done: -617.704118006 Eh
Zero-point correction 0.276229 Eh
Thermal correction to Energy 0.289677 Eh
Thermal correction to Enthalpy 0.290622 Eh
Thermal correction to Gibbs Free Energy 0.236157 Eh
Sum of electronic and zero-point Energies -617.427889 Eh
Sum of electronic and thermal Energies -617.414441 Eh
Sum of electronic and thermal Enthalpies -617.413496 Eh
Sum of electronic and thermal Free Energies -617.467961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9705 -1.8535 -0.2964 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2898 -93.3203 -84.9733 -0.4591 -2.2751 -0.2993

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