GENERAL INFO

Title: 000090773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.416262859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -0.0294 -2.9669 2.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3073 -67.9449 -73.2297 -1.8394 6.2388 -2.0030

JOB |

Energies

Energy Value Units
SCF Done: -466.416268219 Eh
Zero-point correction 0.254195 Eh
Thermal correction to Energy 0.267924 Eh
Thermal correction to Enthalpy 0.268868 Eh
Thermal correction to Gibbs Free Energy 0.214687 Eh
Sum of electronic and zero-point Energies -466.162073 Eh
Sum of electronic and thermal Energies -466.148344 Eh
Sum of electronic and thermal Enthalpies -466.147400 Eh
Sum of electronic and thermal Free Energies -466.201581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2316 -0.0581 2.9770 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9496 -67.7668 -73.8567 2.0696 -6.2900 -1.8812

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