GENERAL INFO

Title: 000079435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -263.096116242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4975 0.6678 -0.0013 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4516 -50.1975 -50.7837 5.9152 -0.0738 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -263.096105125 Eh
Zero-point correction 0.119723 Eh
Thermal correction to Energy 0.128322 Eh
Thermal correction to Enthalpy 0.129266 Eh
Thermal correction to Gibbs Free Energy 0.084082 Eh
Sum of electronic and zero-point Energies -262.976382 Eh
Sum of electronic and thermal Energies -262.967783 Eh
Sum of electronic and thermal Enthalpies -262.966839 Eh
Sum of electronic and thermal Free Energies -263.012023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 -0.6400 0.0047 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2629 -50.0602 -50.7835 6.3555 -0.0169 0.0008

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