GENERAL INFO

Title: 000228337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.700601747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5730 2.5974 1.0216 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8710 -82.1913 -75.2924 -0.4289 -0.5533 -2.5029

JOB |

Energies

Energy Value Units
SCF Done: -505.700578939 Eh
Zero-point correction 0.286318 Eh
Thermal correction to Energy 0.299849 Eh
Thermal correction to Enthalpy 0.300793 Eh
Thermal correction to Gibbs Free Energy 0.247299 Eh
Sum of electronic and zero-point Energies -505.414261 Eh
Sum of electronic and thermal Energies -505.400730 Eh
Sum of electronic and thermal Enthalpies -505.399786 Eh
Sum of electronic and thermal Free Energies -505.453280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5764 -2.6623 0.8318 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6893 -82.6468 -74.9231 -0.5660 0.6189 1.9270

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