GENERAL INFO

Title: 000026396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -541.561030779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7600 -2.0886 1.0466 2.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1606 -71.7115 -72.6156 1.2417 -3.3608 -4.1338

JOB |

Energies

Energy Value Units
SCF Done: -541.561077534 Eh
Zero-point correction 0.259921 Eh
Thermal correction to Energy 0.273609 Eh
Thermal correction to Enthalpy 0.274553 Eh
Thermal correction to Gibbs Free Energy 0.221864 Eh
Sum of electronic and zero-point Energies -541.301156 Eh
Sum of electronic and thermal Energies -541.287468 Eh
Sum of electronic and thermal Enthalpies -541.286524 Eh
Sum of electronic and thermal Free Energies -541.339213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7703 -1.9834 -1.2283 2.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2289 -72.5477 -71.6975 -0.7815 -3.3681 4.1066

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