GENERAL INFO

Title: 000247988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2F2
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: -1658.21687380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 0.3993 -0.2781 0.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9110 -132.7124 -102.8306 1.0134 4.4490 0.4677

JOB |

Energies

Energy Value Units
SCF Done: -1658.21688599 Eh
Zero-point correction 0.198582 Eh
Thermal correction to Energy 0.214665 Eh
Thermal correction to Enthalpy 0.215609 Eh
Thermal correction to Gibbs Free Energy 0.152311 Eh
Sum of electronic and zero-point Energies -1658.018304 Eh
Sum of electronic and thermal Energies -1658.002221 Eh
Sum of electronic and thermal Enthalpies -1658.001277 Eh
Sum of electronic and thermal Free Energies -1658.064575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0563 -0.4076 0.2676 0.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0063 -132.3923 -102.6955 -0.9089 -4.0197 -0.5460

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