GENERAL INFO

Title: 000121709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.346346728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6788 1.5276 -0.5872 1.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5524 -71.3358 -68.7209 -3.4610 0.0990 1.1491

JOB |

Energies

Energy Value Units
SCF Done: -502.346333155 Eh
Zero-point correction 0.230834 Eh
Thermal correction to Energy 0.244916 Eh
Thermal correction to Enthalpy 0.245860 Eh
Thermal correction to Gibbs Free Energy 0.188890 Eh
Sum of electronic and zero-point Energies -502.115499 Eh
Sum of electronic and thermal Energies -502.101417 Eh
Sum of electronic and thermal Enthalpies -502.100473 Eh
Sum of electronic and thermal Free Energies -502.157443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 1.5979 -0.3673 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4773 -71.6707 -68.3685 -3.5845 -0.1703 0.5286

Report data Creative Commons License
This HTML file Creative Commons License