GENERAL INFO

Title: 000009873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Br 1 F 17
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: -2013.61801504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 -1.0105 -0.8140 1.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6843 -153.5445 -156.1866 4.8071 2.9700 2.6986

JOB |

Energies

Energy Value Units
SCF Done: -2013.61795814 Eh
Zero-point correction 0.088809 Eh
Thermal correction to Energy 0.114969 Eh
Thermal correction to Enthalpy 0.115913 Eh
Thermal correction to Gibbs Free Energy 0.031150 Eh
Sum of electronic and zero-point Energies -2013.529149 Eh
Sum of electronic and thermal Energies -2013.502989 Eh
Sum of electronic and thermal Enthalpies -2013.502045 Eh
Sum of electronic and thermal Free Energies -2013.586808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 -1.1993 -0.2996 1.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5195 -154.0807 -157.8243 5.2310 0.5192 0.4125

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