GENERAL INFO

Title: 000067718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 3 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: -415.482615995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4975 0.0015 -0.0003 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6549 -70.2797 -70.2847 -0.0012 0.0025 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -415.482624365 Eh
Zero-point correction 0.019498 Eh
Thermal correction to Energy 0.028776 Eh
Thermal correction to Enthalpy 0.029721 Eh
Thermal correction to Gibbs Free Energy -0.018040 Eh
Sum of electronic and zero-point Energies -415.463126 Eh
Sum of electronic and thermal Energies -415.453848 Eh
Sum of electronic and thermal Enthalpies -415.452904 Eh
Sum of electronic and thermal Free Energies -415.500664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0017 -1.4975 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2796 -70.2851 -74.8986 0.0004 -0.0085 0.0020

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