GENERAL INFO

Title: 000137019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -428.393316005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5837 0.5900 1.0300 1.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4613 -64.5802 -63.9803 0.6584 -1.9840 -1.0435

JOB |

Energies

Energy Value Units
SCF Done: -428.393313232 Eh
Zero-point correction 0.252549 Eh
Thermal correction to Energy 0.263773 Eh
Thermal correction to Enthalpy 0.264718 Eh
Thermal correction to Gibbs Free Energy 0.215515 Eh
Sum of electronic and zero-point Energies -428.140764 Eh
Sum of electronic and thermal Energies -428.129540 Eh
Sum of electronic and thermal Enthalpies -428.128596 Eh
Sum of electronic and thermal Free Energies -428.177798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5824 0.5246 -1.0672 1.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3042 -64.4623 -64.0965 -0.7849 -1.8662 1.0848

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