GENERAL INFO

Title: 000055941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 1 F 4 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: -828.023759926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5553 3.6036 -0.0017 3.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5843 -87.6501 -95.1439 6.5232 -0.0075 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -828.023771287 Eh
Zero-point correction 0.100453 Eh
Thermal correction to Energy 0.112107 Eh
Thermal correction to Enthalpy 0.113051 Eh
Thermal correction to Gibbs Free Energy 0.061248 Eh
Sum of electronic and zero-point Energies -827.923319 Eh
Sum of electronic and thermal Energies -827.911664 Eh
Sum of electronic and thermal Enthalpies -827.910720 Eh
Sum of electronic and thermal Free Energies -827.962523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 3.8972 0.0003 3.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0331 -88.5392 -95.1433 -11.5115 -0.0019 0.0007

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