GENERAL INFO

Title: 000021971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24
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: -547.134818448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0208 0.0000 0.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9848 -89.5410 -87.4650 0.0000 -0.2725 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -547.134818903 Eh
Zero-point correction 0.349975 Eh
Thermal correction to Energy 0.362593 Eh
Thermal correction to Enthalpy 0.363537 Eh
Thermal correction to Gibbs Free Energy 0.312161 Eh
Sum of electronic and zero-point Energies -546.784844 Eh
Sum of electronic and thermal Energies -546.772226 Eh
Sum of electronic and thermal Enthalpies -546.771281 Eh
Sum of electronic and thermal Free Energies -546.822658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0208 0.0000 0.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9850 -89.5414 -87.4647 0.0000 -0.2712 0.0000

Report data Creative Commons License
This HTML file Creative Commons License