GENERAL INFO

Title: 000145991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
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: -425.987396956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9469 0.5580 -0.5981 5.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2312 -58.1868 -60.9080 -2.9948 0.9702 0.7636

JOB |

Energies

Energy Value Units
SCF Done: -425.987354338 Eh
Zero-point correction 0.208508 Eh
Thermal correction to Energy 0.218827 Eh
Thermal correction to Enthalpy 0.219772 Eh
Thermal correction to Gibbs Free Energy 0.172748 Eh
Sum of electronic and zero-point Energies -425.778847 Eh
Sum of electronic and thermal Energies -425.768527 Eh
Sum of electronic and thermal Enthalpies -425.767583 Eh
Sum of electronic and thermal Free Energies -425.814606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8985 0.7551 0.7583 5.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9907 -58.4758 -61.1228 4.0193 1.7167 -0.7430

Report data Creative Commons License
This HTML file Creative Commons License