GENERAL INFO

Title: 000275603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl3
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: -2072.68504276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0111 -2.8290 0.1133 3.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7426 -149.3379 -132.8336 3.5390 -3.9561 2.5117

JOB |

Energies

Energy Value Units
SCF Done: -2072.68493682 Eh
Zero-point correction 0.252180 Eh
Thermal correction to Energy 0.269831 Eh
Thermal correction to Enthalpy 0.270775 Eh
Thermal correction to Gibbs Free Energy 0.206546 Eh
Sum of electronic and zero-point Energies -2072.432757 Eh
Sum of electronic and thermal Energies -2072.415106 Eh
Sum of electronic and thermal Enthalpies -2072.414162 Eh
Sum of electronic and thermal Free Energies -2072.478391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 -1.5882 0.1045 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2632 -134.9783 -132.3343 -0.6402 3.8887 3.2842

Report data Creative Commons License
This HTML file Creative Commons License