GENERAL INFO

Title: 000251266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.534016781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4213 -3.8854 -1.2984 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5859 -71.3872 -75.1356 -1.4527 3.7304 -2.3086

JOB |

Energies

Energy Value Units
SCF Done: -503.534025564 Eh
Zero-point correction 0.253971 Eh
Thermal correction to Energy 0.268293 Eh
Thermal correction to Enthalpy 0.269237 Eh
Thermal correction to Gibbs Free Energy 0.210927 Eh
Sum of electronic and zero-point Energies -503.280055 Eh
Sum of electronic and thermal Energies -503.265733 Eh
Sum of electronic and thermal Enthalpies -503.264789 Eh
Sum of electronic and thermal Free Energies -503.323099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6741 -2.6822 3.0513 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6401 -75.7496 -71.4274 3.3150 2.5972 0.5957

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