GENERAL INFO

Title: 000016821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.112312783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 -5.0030 1.0085 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5512 -95.1200 -85.7873 -20.9205 4.7963 0.7726

JOB |

Energies

Energy Value Units
SCF Done: -620.112333836 Eh
Zero-point correction 0.318073 Eh
Thermal correction to Energy 0.334730 Eh
Thermal correction to Enthalpy 0.335675 Eh
Thermal correction to Gibbs Free Energy 0.270285 Eh
Sum of electronic and zero-point Energies -619.794260 Eh
Sum of electronic and thermal Energies -619.777603 Eh
Sum of electronic and thermal Enthalpies -619.776659 Eh
Sum of electronic and thermal Free Energies -619.842048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6902 -5.0515 0.7734 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3656 -95.7847 -85.6676 -21.8670 3.9025 0.1931

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