GENERAL INFO

Title: 000285435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Br2N
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: -312.742200379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2436 1.8720 0.0733 4.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1964 -72.5993 -72.9174 1.1156 0.0900 0.0250

JOB |

Energies

Energy Value Units
SCF Done: -312.742202062 Eh
Zero-point correction 0.093596 Eh
Thermal correction to Energy 0.102718 Eh
Thermal correction to Enthalpy 0.103663 Eh
Thermal correction to Gibbs Free Energy 0.056629 Eh
Sum of electronic and zero-point Energies -312.648606 Eh
Sum of electronic and thermal Energies -312.639484 Eh
Sum of electronic and thermal Enthalpies -312.638539 Eh
Sum of electronic and thermal Free Energies -312.685573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3264 1.6732 0.0062 4.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8120 -73.4950 -72.9191 0.9385 -0.0225 -0.0015

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