GENERAL INFO

Title: 000238504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.340651310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6936 -0.9799 -3.0484 4.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7495 -66.4719 -70.3083 -6.3329 0.6343 0.3410

JOB |

Energies

Energy Value Units
SCF Done: -502.340651918 Eh
Zero-point correction 0.230275 Eh
Thermal correction to Energy 0.244535 Eh
Thermal correction to Enthalpy 0.245479 Eh
Thermal correction to Gibbs Free Energy 0.187288 Eh
Sum of electronic and zero-point Energies -502.110377 Eh
Sum of electronic and thermal Energies -502.096117 Eh
Sum of electronic and thermal Enthalpies -502.095173 Eh
Sum of electronic and thermal Free Energies -502.153364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7349 -0.8992 -3.0365 4.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1907 -66.0280 -70.9671 -6.0652 0.4045 0.1845

Report data Creative Commons License
This HTML file Creative Commons License