GENERAL INFO

Title: 000287667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.185925612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 -0.6436 1.1720 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7805 -62.3112 -59.1527 0.8453 -3.9326 -1.0657

JOB |

Energies

Energy Value Units
SCF Done: -427.185919085 Eh
Zero-point correction 0.232138 Eh
Thermal correction to Energy 0.241978 Eh
Thermal correction to Enthalpy 0.242922 Eh
Thermal correction to Gibbs Free Energy 0.198410 Eh
Sum of electronic and zero-point Energies -426.953781 Eh
Sum of electronic and thermal Energies -426.943941 Eh
Sum of electronic and thermal Enthalpies -426.942997 Eh
Sum of electronic and thermal Free Energies -426.987509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1667 -0.6311 -1.1850 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7535 -62.3036 -59.2854 -0.8297 -4.0487 1.0768

Report data Creative Commons License
This HTML file Creative Commons License