GENERAL INFO

Title: 000094608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61652
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: -620.120910114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2214 0.8985 -1.1115 1.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0007 -87.0097 -88.7130 6.6894 -4.6970 2.5584

JOB |

Energies

Energy Value Units
SCF Done: -620.120898005 Eh
Zero-point correction 0.319166 Eh
Thermal correction to Energy 0.335187 Eh
Thermal correction to Enthalpy 0.336131 Eh
Thermal correction to Gibbs Free Energy 0.274193 Eh
Sum of electronic and zero-point Energies -619.801732 Eh
Sum of electronic and thermal Energies -619.785711 Eh
Sum of electronic and thermal Enthalpies -619.784767 Eh
Sum of electronic and thermal Free Energies -619.846705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2013 -0.8262 -1.1868 1.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5531 -86.9927 -89.1846 6.1422 5.2947 -2.5110

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