GENERAL INFO

Title: 000067960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40803
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: -636.731060923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3444 -4.3347 0.0057 4.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5833 -65.3589 -82.7414 -1.7632 0.0043 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -636.731091932 Eh
Zero-point correction 0.108337 Eh
Thermal correction to Energy 0.119626 Eh
Thermal correction to Enthalpy 0.120570 Eh
Thermal correction to Gibbs Free Energy 0.068459 Eh
Sum of electronic and zero-point Energies -636.622755 Eh
Sum of electronic and thermal Energies -636.611466 Eh
Sum of electronic and thermal Enthalpies -636.610522 Eh
Sum of electronic and thermal Free Energies -636.662633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8187 4.2711 -0.0007 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1938 -65.7921 -82.7423 9.3305 -0.0036 0.0014

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