GENERAL INFO

Title: 000137830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Br 1 N 1
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: -182.107233740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4078 -0.0007 0.0001 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8405 -36.5615 -36.5615 -0.0051 0.0021 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -182.107231806 Eh
Zero-point correction 0.017274 Eh
Thermal correction to Energy 0.022370 Eh
Thermal correction to Enthalpy 0.023314 Eh
Thermal correction to Gibbs Free Energy -0.006034 Eh
Sum of electronic and zero-point Energies -182.089957 Eh
Sum of electronic and thermal Energies -182.084862 Eh
Sum of electronic and thermal Enthalpies -182.083918 Eh
Sum of electronic and thermal Free Energies -182.113266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4135 -1.2554 -4.2050 4.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6728 -37.5851 -48.0746 0.3377 1.1325 -3.4329

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