GENERAL INFO

Title: 000074360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.516187946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 -0.3655 -0.3964 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1506 -73.6407 -67.4689 -5.0200 -2.0880 1.9029

JOB |

Energies

Energy Value Units
SCF Done: -503.516179652 Eh
Zero-point correction 0.256755 Eh
Thermal correction to Energy 0.269946 Eh
Thermal correction to Enthalpy 0.270890 Eh
Thermal correction to Gibbs Free Energy 0.214650 Eh
Sum of electronic and zero-point Energies -503.259425 Eh
Sum of electronic and thermal Energies -503.246234 Eh
Sum of electronic and thermal Enthalpies -503.245290 Eh
Sum of electronic and thermal Free Energies -503.301529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0663 0.3753 0.3697 1.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8891 -73.5470 -67.6994 5.0349 1.8010 2.0885

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