GENERAL INFO

Title: 000017379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.710693968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.4851 0.0037 0.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4518 -68.1994 -72.9564 0.0422 -4.8011 0.0443

JOB |

Energies

Energy Value Units
SCF Done: -504.710691624 Eh
Zero-point correction 0.277697 Eh
Thermal correction to Energy 0.292583 Eh
Thermal correction to Enthalpy 0.293527 Eh
Thermal correction to Gibbs Free Energy 0.233268 Eh
Sum of electronic and zero-point Energies -504.432995 Eh
Sum of electronic and thermal Energies -504.418109 Eh
Sum of electronic and thermal Enthalpies -504.417165 Eh
Sum of electronic and thermal Free Energies -504.477424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4851 0.0011 0.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3930 -68.2769 -73.0156 0.0051 4.7609 -0.0010

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