GENERAL INFO

Title: 000227064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl4
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: -2379.80891346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6690 -1.9668 -0.9839 2.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8659 -130.9832 -135.2013 -0.5118 -7.0000 0.5253

JOB |

Energies

Energy Value Units
SCF Done: -2379.80895604 Eh
Zero-point correction 0.218670 Eh
Thermal correction to Energy 0.235540 Eh
Thermal correction to Enthalpy 0.236485 Eh
Thermal correction to Gibbs Free Energy 0.173709 Eh
Sum of electronic and zero-point Energies -2379.590286 Eh
Sum of electronic and thermal Energies -2379.573416 Eh
Sum of electronic and thermal Enthalpies -2379.572471 Eh
Sum of electronic and thermal Free Energies -2379.635247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5752 -0.4023 -2.2320 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7648 -132.2776 -130.8432 6.1095 -2.9293 1.1706

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