GENERAL INFO

Title: 000010139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 3 F 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: -2117.58519856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 0.3002 1.2709 1.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9635 -141.8327 -116.6703 0.2246 -4.8036 0.2168

JOB |

Energies

Energy Value Units
SCF Done: -2117.58518122 Eh
Zero-point correction 0.188337 Eh
Thermal correction to Energy 0.205663 Eh
Thermal correction to Enthalpy 0.206608 Eh
Thermal correction to Gibbs Free Energy 0.140910 Eh
Sum of electronic and zero-point Energies -2117.396844 Eh
Sum of electronic and thermal Energies -2117.379518 Eh
Sum of electronic and thermal Enthalpies -2117.378574 Eh
Sum of electronic and thermal Free Energies -2117.444271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0545 -0.2305 -1.2847 1.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0582 -141.6021 -116.4252 -0.6482 4.3084 -0.2583

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