GENERAL INFO

Title: 000007981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5661
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: -503.552863577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9280 -1.5090 -0.8814 1.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8340 -73.1134 -69.5512 -3.8657 -3.5525 -3.2538

JOB |

Energies

Energy Value Units
SCF Done: -503.552839922 Eh
Zero-point correction 0.254777 Eh
Thermal correction to Energy 0.269140 Eh
Thermal correction to Enthalpy 0.270084 Eh
Thermal correction to Gibbs Free Energy 0.211359 Eh
Sum of electronic and zero-point Energies -503.298063 Eh
Sum of electronic and thermal Energies -503.283700 Eh
Sum of electronic and thermal Enthalpies -503.282756 Eh
Sum of electronic and thermal Free Energies -503.341481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9301 1.5670 0.7707 1.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0209 -73.7576 -68.9632 4.1670 3.4659 -2.9487

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