GENERAL INFO

Title: 000178796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 2 F 6
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: -2054.84686507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2984 3.5859 -0.0034 5.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3428 -145.7482 -132.7525 1.0008 0.0047 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -2054.84686248 Eh
Zero-point correction 0.164245 Eh
Thermal correction to Energy 0.182798 Eh
Thermal correction to Enthalpy 0.183742 Eh
Thermal correction to Gibbs Free Energy 0.116423 Eh
Sum of electronic and zero-point Energies -2054.682618 Eh
Sum of electronic and thermal Energies -2054.664064 Eh
Sum of electronic and thermal Enthalpies -2054.663120 Eh
Sum of electronic and thermal Free Energies -2054.730439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8792 4.0361 0.0022 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0615 -146.9293 -132.7522 1.5113 0.0090 -0.0189

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