GENERAL INFO

Title: 000013372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -264.269063212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7911 -1.2384 -0.9179 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9739 -51.1870 -55.8795 -3.9913 2.4447 0.8783

JOB |

Energies

Energy Value Units
SCF Done: -264.269054581 Eh
Zero-point correction 0.141150 Eh
Thermal correction to Energy 0.150261 Eh
Thermal correction to Enthalpy 0.151206 Eh
Thermal correction to Gibbs Free Energy 0.105209 Eh
Sum of electronic and zero-point Energies -264.127905 Eh
Sum of electronic and thermal Energies -264.118793 Eh
Sum of electronic and thermal Enthalpies -264.117849 Eh
Sum of electronic and thermal Free Energies -264.163845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0680 1.0120 0.9152 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4379 -48.4461 -55.9474 2.4422 -3.1648 0.5921

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