GENERAL INFO

Title: 000179483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 2
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: -1687.08207900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8968 3.7918 0.0015 3.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0953 -133.6753 -147.0506 -4.1321 -0.0295 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -1687.08214978 Eh
Zero-point correction 0.231187 Eh
Thermal correction to Energy 0.245977 Eh
Thermal correction to Enthalpy 0.246921 Eh
Thermal correction to Gibbs Free Energy 0.189528 Eh
Sum of electronic and zero-point Energies -1686.850963 Eh
Sum of electronic and thermal Energies -1686.836173 Eh
Sum of electronic and thermal Enthalpies -1686.835229 Eh
Sum of electronic and thermal Free Energies -1686.892622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2342 -3.6963 -0.0028 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5979 -129.6321 -147.0494 4.7021 0.0494 0.0349

Report data Creative Commons License
This HTML file Creative Commons License