GENERAL INFO

Title: 000070197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -183.359558998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7819 -2.1083 0.0006 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7149 -33.6247 -39.3578 0.0956 -0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -183.359608269 Eh
Zero-point correction 0.039844 Eh
Thermal correction to Energy 0.045068 Eh
Thermal correction to Enthalpy 0.046012 Eh
Thermal correction to Gibbs Free Energy 0.009944 Eh
Sum of electronic and zero-point Energies -183.319764 Eh
Sum of electronic and thermal Energies -183.314541 Eh
Sum of electronic and thermal Enthalpies -183.313596 Eh
Sum of electronic and thermal Free Energies -183.349664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3778 3.2071 0.0006 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0029 -35.0311 -39.3578 6.7728 0.0020 -0.0005

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