GENERAL INFO

Title: 000025475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 5 Cl 9
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: -4827.74853290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7169 -1.0707 1.0009 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6819 -217.9480 -219.5324 2.5501 -3.2127 0.0969

JOB |

Energies

Energy Value Units
SCF Done: -4827.74854853 Eh
Zero-point correction 0.169787 Eh
Thermal correction to Energy 0.195926 Eh
Thermal correction to Enthalpy 0.196870 Eh
Thermal correction to Gibbs Free Energy 0.106163 Eh
Sum of electronic and zero-point Energies -4827.578761 Eh
Sum of electronic and thermal Energies -4827.552622 Eh
Sum of electronic and thermal Enthalpies -4827.551678 Eh
Sum of electronic and thermal Free Energies -4827.642386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6914 1.3625 -0.6566 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0331 -217.7418 -219.2448 -3.6824 2.4948 0.3300

Report data Creative Commons License
This HTML file Creative Commons License