GENERAL INFO

Title: 000296915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -425.966890033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4795 -0.1608 0.0050 2.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3682 -58.8576 -61.3193 -2.8142 -1.1060 2.1012

JOB |

Energies

Energy Value Units
SCF Done: -425.966738734 Eh
Zero-point correction 0.209049 Eh
Thermal correction to Energy 0.218303 Eh
Thermal correction to Enthalpy 0.219248 Eh
Thermal correction to Gibbs Free Energy 0.175353 Eh
Sum of electronic and zero-point Energies -425.757689 Eh
Sum of electronic and thermal Energies -425.748435 Eh
Sum of electronic and thermal Enthalpies -425.747491 Eh
Sum of electronic and thermal Free Energies -425.791386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4839 -0.0741 -0.0209 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6155 -58.0090 -61.9835 2.7336 -0.5185 -1.5457

Report data Creative Commons License
This HTML file Creative Commons License