GENERAL INFO

Title: 000111213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88599
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: -617.710080855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 5.8139 -0.0661 6.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8110 -99.0286 -83.4947 -1.3629 -1.5776 -0.3388

JOB |

Energies

Energy Value Units
SCF Done: -617.710077952 Eh
Zero-point correction 0.274955 Eh
Thermal correction to Energy 0.288970 Eh
Thermal correction to Enthalpy 0.289914 Eh
Thermal correction to Gibbs Free Energy 0.233652 Eh
Sum of electronic and zero-point Energies -617.435123 Eh
Sum of electronic and thermal Energies -617.421108 Eh
Sum of electronic and thermal Enthalpies -617.420164 Eh
Sum of electronic and thermal Free Energies -617.476426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6538 -5.8013 -0.2067 6.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5949 -99.5005 -83.4757 -1.5636 1.5083 0.0695

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