GENERAL INFO

Title: 000094059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 F 3 N 1
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: -636.733184153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0159 -0.0972 -0.0049 2.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6268 -64.5992 -82.7832 1.4236 -0.0059 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -636.733186237 Eh
Zero-point correction 0.108647 Eh
Thermal correction to Energy 0.119764 Eh
Thermal correction to Enthalpy 0.120708 Eh
Thermal correction to Gibbs Free Energy 0.069877 Eh
Sum of electronic and zero-point Energies -636.624539 Eh
Sum of electronic and thermal Energies -636.613422 Eh
Sum of electronic and thermal Enthalpies -636.612478 Eh
Sum of electronic and thermal Free Energies -636.663309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9330 0.5786 -0.0031 2.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2281 -64.7225 -82.7833 -2.9656 0.0061 0.0075

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