GENERAL INFO

Title: 000228908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18
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: -695.764475460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 0.8721 0.0000 0.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3795 -108.3301 -96.5633 1.1003 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -695.764549083 Eh
Zero-point correction 0.303935 Eh
Thermal correction to Energy 0.318137 Eh
Thermal correction to Enthalpy 0.319082 Eh
Thermal correction to Gibbs Free Energy 0.263852 Eh
Sum of electronic and zero-point Energies -695.460614 Eh
Sum of electronic and thermal Energies -695.446412 Eh
Sum of electronic and thermal Enthalpies -695.445467 Eh
Sum of electronic and thermal Free Energies -695.500697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 0.8640 0.0000 0.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5170 -108.3664 -96.5624 1.3964 -0.0001 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License