GENERAL INFO

Title: 000067448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 18
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: -1380.83242506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0026 0.0098 0.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9471 -167.9736 -217.3682 -0.0005 0.0260 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1380.83242404 Eh
Zero-point correction 0.411821 Eh
Thermal correction to Energy 0.435160 Eh
Thermal correction to Enthalpy 0.436105 Eh
Thermal correction to Gibbs Free Energy 0.360509 Eh
Sum of electronic and zero-point Energies -1380.420603 Eh
Sum of electronic and thermal Energies -1380.397264 Eh
Sum of electronic and thermal Enthalpies -1380.396319 Eh
Sum of electronic and thermal Free Energies -1380.471915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0008 0.0096 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9625 -167.9610 -217.3684 0.0135 0.0079 0.0257

Report data Creative Commons License
This HTML file Creative Commons License