GENERAL INFO

Title: 000107073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.906318324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 1.7292 0.5254 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0576 -85.6840 -86.9419 10.8034 -0.0871 -2.1699

JOB |

Energies

Energy Value Units
SCF Done: -618.906273595 Eh
Zero-point correction 0.296012 Eh
Thermal correction to Energy 0.311514 Eh
Thermal correction to Enthalpy 0.312458 Eh
Thermal correction to Gibbs Free Energy 0.252425 Eh
Sum of electronic and zero-point Energies -618.610261 Eh
Sum of electronic and thermal Energies -618.594759 Eh
Sum of electronic and thermal Enthalpies -618.593815 Eh
Sum of electronic and thermal Free Energies -618.653848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 -1.3782 -1.1729 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3984 -85.1229 -88.3721 -9.5871 -4.5533 -1.0996

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