GENERAL INFO

Title: 000079240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.545821569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1485 1.0103 1.0949 1.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5820 -72.6639 -82.2916 -0.0703 1.4636 1.3846

JOB |

Energies

Energy Value Units
SCF Done: -542.545819944 Eh
Zero-point correction 0.269654 Eh
Thermal correction to Energy 0.283778 Eh
Thermal correction to Enthalpy 0.284722 Eh
Thermal correction to Gibbs Free Energy 0.225356 Eh
Sum of electronic and zero-point Energies -542.276166 Eh
Sum of electronic and thermal Energies -542.262042 Eh
Sum of electronic and thermal Enthalpies -542.261098 Eh
Sum of electronic and thermal Free Energies -542.320464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 -1.0698 1.1010 1.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9676 -72.6650 -82.4924 0.3188 -1.5243 -1.0295

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