GENERAL INFO

Title: 000067852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40906
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: -636.723812413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6463 1.1638 0.0045 6.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9563 -70.7446 -82.5808 -5.1445 -0.0007 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -636.723879401 Eh
Zero-point correction 0.108392 Eh
Thermal correction to Energy 0.119607 Eh
Thermal correction to Enthalpy 0.120551 Eh
Thermal correction to Gibbs Free Energy 0.070175 Eh
Sum of electronic and zero-point Energies -636.615488 Eh
Sum of electronic and thermal Energies -636.604272 Eh
Sum of electronic and thermal Enthalpies -636.603328 Eh
Sum of electronic and thermal Free Energies -636.653704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2010 -2.6607 -0.0001 6.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7190 -75.3376 -82.5808 -0.2989 0.0048 -0.0034

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