GENERAL INFO

Title: 000095317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61069
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: -617.684824123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0916 -0.5629 3.0179 3.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9040 -85.5779 -80.6312 4.1367 -13.7976 -0.7568

JOB |

Energies

Energy Value Units
SCF Done: -617.684805642 Eh
Zero-point correction 0.272532 Eh
Thermal correction to Energy 0.288046 Eh
Thermal correction to Enthalpy 0.288990 Eh
Thermal correction to Gibbs Free Energy 0.228640 Eh
Sum of electronic and zero-point Energies -617.412274 Eh
Sum of electronic and thermal Energies -617.396760 Eh
Sum of electronic and thermal Enthalpies -617.395816 Eh
Sum of electronic and thermal Free Energies -617.456166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 0.8653 -2.9528 3.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7015 -85.1116 -81.4346 2.4252 -14.2118 -1.5259

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