GENERAL INFO

Title: 000142200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.598351791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8547 0.1553 1.4557 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0436 -72.2400 -69.0507 -0.6838 3.5828 1.4308

JOB |

Energies

Energy Value Units
SCF Done: -467.598427320 Eh
Zero-point correction 0.276945 Eh
Thermal correction to Energy 0.291434 Eh
Thermal correction to Enthalpy 0.292378 Eh
Thermal correction to Gibbs Free Energy 0.235465 Eh
Sum of electronic and zero-point Energies -467.321482 Eh
Sum of electronic and thermal Energies -467.306993 Eh
Sum of electronic and thermal Enthalpies -467.306049 Eh
Sum of electronic and thermal Free Energies -467.362962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 0.3125 1.4151 1.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7339 -71.9826 -68.7616 -0.6949 3.6853 0.6728

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