GENERAL INFO

Title: 000020215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 2 F 3 N 2
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: -741.641854417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1902 2.9816 -0.0022 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8526 -102.8224 -106.0377 3.5391 0.0004 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -741.641894821 Eh
Zero-point correction 0.098741 Eh
Thermal correction to Energy 0.111046 Eh
Thermal correction to Enthalpy 0.111990 Eh
Thermal correction to Gibbs Free Energy 0.057597 Eh
Sum of electronic and zero-point Energies -741.543154 Eh
Sum of electronic and thermal Energies -741.530849 Eh
Sum of electronic and thermal Enthalpies -741.529904 Eh
Sum of electronic and thermal Free Energies -741.584298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8010 -3.3494 -0.0003 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3360 -104.8585 -106.0372 5.0823 0.0007 0.0016

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