GENERAL INFO

Title: 000230341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140885
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: -425.943146185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0787 -1.7476 -1.1410 2.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7320 -64.0863 -60.3776 -1.0860 -1.2172 -3.4908

JOB |

Energies

Energy Value Units
SCF Done: -425.943143944 Eh
Zero-point correction 0.207042 Eh
Thermal correction to Energy 0.218130 Eh
Thermal correction to Enthalpy 0.219075 Eh
Thermal correction to Gibbs Free Energy 0.169547 Eh
Sum of electronic and zero-point Energies -425.736102 Eh
Sum of electronic and thermal Energies -425.725014 Eh
Sum of electronic and thermal Enthalpies -425.724069 Eh
Sum of electronic and thermal Free Energies -425.773597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1422 -1.7156 1.1277 2.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5510 -64.2020 -60.4129 0.7682 -1.0763 3.5637

Report data Creative Commons License
This HTML file Creative Commons License