GENERAL INFO

Title: 000006632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3485
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: -618.901997628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4805 0.5663 1.7247 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1071 -82.9568 -88.3025 0.1471 4.9538 -3.1815

JOB |

Energies

Energy Value Units
SCF Done: -618.902010047 Eh
Zero-point correction 0.293981 Eh
Thermal correction to Energy 0.309204 Eh
Thermal correction to Enthalpy 0.310148 Eh
Thermal correction to Gibbs Free Energy 0.252427 Eh
Sum of electronic and zero-point Energies -618.608029 Eh
Sum of electronic and thermal Energies -618.592806 Eh
Sum of electronic and thermal Enthalpies -618.591862 Eh
Sum of electronic and thermal Free Energies -618.649583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4009 0.5423 -1.7972 2.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8996 -82.4699 -89.0842 0.1747 4.6313 3.1321

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