GENERAL INFO

Title: 000034529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 2 Cl 1 F 3
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: -862.084139902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3586 -0.0015 0.4008 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4287 -67.4440 -69.1195 0.0057 -1.0635 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -862.084156550 Eh
Zero-point correction 0.020068 Eh
Thermal correction to Energy 0.029044 Eh
Thermal correction to Enthalpy 0.029988 Eh
Thermal correction to Gibbs Free Energy -0.016436 Eh
Sum of electronic and zero-point Energies -862.064089 Eh
Sum of electronic and thermal Energies -862.055112 Eh
Sum of electronic and thermal Enthalpies -862.054168 Eh
Sum of electronic and thermal Free Energies -862.100593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.3975 0.2315 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4432 -71.3263 -70.2358 0.0028 -0.0002 1.4384

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