GENERAL INFO

Title: 000251187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155223
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: -503.537252956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1149 0.3392 3.2876 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4668 -72.2432 -71.8977 -1.9391 -0.5552 -2.3948

JOB |

Energies

Energy Value Units
SCF Done: -503.537078765 Eh
Zero-point correction 0.252625 Eh
Thermal correction to Energy 0.266859 Eh
Thermal correction to Enthalpy 0.267803 Eh
Thermal correction to Gibbs Free Energy 0.213420 Eh
Sum of electronic and zero-point Energies -503.284453 Eh
Sum of electronic and thermal Energies -503.270220 Eh
Sum of electronic and thermal Enthalpies -503.269276 Eh
Sum of electronic and thermal Free Energies -503.323658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4467 -1.1072 3.0838 3.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2627 -73.5027 -70.6988 -1.7978 0.1868 2.2838

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