GENERAL INFO

Title: 000009017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8359
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: -620.088356277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9824 -0.0969 -1.5110 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2399 -84.5345 -90.8122 -1.9197 11.4321 -0.1244

JOB |

Energies

Energy Value Units
SCF Done: -620.088324885 Eh
Zero-point correction 0.314217 Eh
Thermal correction to Energy 0.331729 Eh
Thermal correction to Enthalpy 0.332673 Eh
Thermal correction to Gibbs Free Energy 0.265655 Eh
Sum of electronic and zero-point Energies -619.774108 Eh
Sum of electronic and thermal Energies -619.756596 Eh
Sum of electronic and thermal Enthalpies -619.755652 Eh
Sum of electronic and thermal Free Energies -619.822670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9747 -0.0270 -1.5233 2.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1773 -84.5477 -90.9057 -2.8020 -11.2417 -0.3508

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