GENERAL INFO

Title: 000184913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 4
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: -2530.86299004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3477 -0.9075 -0.0004 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1432 -152.8977 -151.9414 -0.3998 -0.0002 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -2530.86299003 Eh
Zero-point correction 0.218141 Eh
Thermal correction to Energy 0.235851 Eh
Thermal correction to Enthalpy 0.236795 Eh
Thermal correction to Gibbs Free Energy 0.170159 Eh
Sum of electronic and zero-point Energies -2530.644849 Eh
Sum of electronic and thermal Energies -2530.627139 Eh
Sum of electronic and thermal Enthalpies -2530.626195 Eh
Sum of electronic and thermal Free Energies -2530.692832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3454 0.9162 0.0004 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8703 -152.7264 -151.9414 -0.7697 -0.0004 -0.0084

Report data Creative Commons License
This HTML file Creative Commons License