GENERAL INFO

Title: 000020211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 2 F 3 N 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: -1634.84208622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7764 3.8436 -0.0013 4.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2436 -94.3294 -100.3376 5.0351 -0.0059 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1634.84209109 Eh
Zero-point correction 0.099593 Eh
Thermal correction to Energy 0.111425 Eh
Thermal correction to Enthalpy 0.112369 Eh
Thermal correction to Gibbs Free Energy 0.060473 Eh
Sum of electronic and zero-point Energies -1634.742498 Eh
Sum of electronic and thermal Energies -1634.730666 Eh
Sum of electronic and thermal Enthalpies -1634.729722 Eh
Sum of electronic and thermal Free Energies -1634.781618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8343 -3.8163 0.0005 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5447 -93.4088 -100.3375 -5.8357 0.0021 -0.0009

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