GENERAL INFO

Title: 000009578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 1 F 5
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: -740.441160037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1101 0.0002 -0.0004 1.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7030 -83.3193 -71.7240 0.0006 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -740.441160043 Eh
Zero-point correction 0.047285 Eh
Thermal correction to Energy 0.057900 Eh
Thermal correction to Enthalpy 0.058844 Eh
Thermal correction to Gibbs Free Energy 0.009775 Eh
Sum of electronic and zero-point Energies -740.393875 Eh
Sum of electronic and thermal Energies -740.383260 Eh
Sum of electronic and thermal Enthalpies -740.382316 Eh
Sum of electronic and thermal Free Energies -740.431385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1101 -0.0001 0.0004 1.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3636 -83.3194 -71.7240 0.0001 -0.0010 -0.0001

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