GENERAL INFO

Title: 000094327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1
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: -544.956973732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7026 -0.6031 -0.9273 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7347 -83.9280 -81.5443 -3.3342 -3.5364 -1.3342

JOB |

Energies

Energy Value Units
SCF Done: -544.956972047 Eh
Zero-point correction 0.318733 Eh
Thermal correction to Energy 0.331731 Eh
Thermal correction to Enthalpy 0.332675 Eh
Thermal correction to Gibbs Free Energy 0.279891 Eh
Sum of electronic and zero-point Energies -544.638239 Eh
Sum of electronic and thermal Energies -544.625241 Eh
Sum of electronic and thermal Enthalpies -544.624297 Eh
Sum of electronic and thermal Free Energies -544.677081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7014 0.6079 -0.9264 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7257 -83.9269 -81.5401 -3.3267 3.5253 1.3171

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