GENERAL INFO

Title: 000085870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53947
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: -425.932629978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -1.3376 0.6037 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0541 -59.8783 -60.8749 -3.9604 2.4690 1.4366

JOB |

Energies

Energy Value Units
SCF Done: -425.932581872 Eh
Zero-point correction 0.206300 Eh
Thermal correction to Energy 0.216996 Eh
Thermal correction to Enthalpy 0.217940 Eh
Thermal correction to Gibbs Free Energy 0.171436 Eh
Sum of electronic and zero-point Energies -425.726282 Eh
Sum of electronic and thermal Energies -425.715586 Eh
Sum of electronic and thermal Enthalpies -425.714642 Eh
Sum of electronic and thermal Free Energies -425.761146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0071 -1.1926 0.5917 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5494 -58.6213 -60.5732 -3.7443 2.7520 0.7009

Report data Creative Commons License
This HTML file Creative Commons License