GENERAL INFO

Title: 000074666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Br 2 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: -250.195219559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.2574 0.0000 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8406 -58.6920 -53.4913 -0.0004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -250.195219559 Eh
Zero-point correction 0.022751 Eh
Thermal correction to Energy 0.030423 Eh
Thermal correction to Enthalpy 0.031367 Eh
Thermal correction to Gibbs Free Energy -0.011887 Eh
Sum of electronic and zero-point Energies -250.172468 Eh
Sum of electronic and thermal Energies -250.164797 Eh
Sum of electronic and thermal Enthalpies -250.163852 Eh
Sum of electronic and thermal Free Energies -250.207106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2574 -0.0010 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4913 -62.4009 -67.8406 -0.0002 0.0000 0.0020

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