GENERAL INFO

Title: 000183560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 1 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: -882.259807583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7443 -4.0862 -1.4451 5.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6612 -121.2604 -112.0429 11.4269 3.1711 -0.3648

JOB |

Energies

Energy Value Units
SCF Done: -882.259804453 Eh
Zero-point correction 0.152587 Eh
Thermal correction to Energy 0.168476 Eh
Thermal correction to Enthalpy 0.169421 Eh
Thermal correction to Gibbs Free Energy 0.105624 Eh
Sum of electronic and zero-point Energies -882.107218 Eh
Sum of electronic and thermal Energies -882.091328 Eh
Sum of electronic and thermal Enthalpies -882.090384 Eh
Sum of electronic and thermal Free Energies -882.154181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5038 -3.5215 0.3437 5.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1372 -121.8208 -113.8512 12.0146 -1.1522 4.4777

Report data Creative Commons License
This HTML file Creative Commons License