GENERAL INFO

Title: 000140109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -414.139603736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3646 3.8987 0.0001 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8454 -70.8804 -76.9810 2.5718 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -414.139606339 Eh
Zero-point correction 0.122840 Eh
Thermal correction to Energy 0.131176 Eh
Thermal correction to Enthalpy 0.132120 Eh
Thermal correction to Gibbs Free Energy 0.088271 Eh
Sum of electronic and zero-point Energies -414.016767 Eh
Sum of electronic and thermal Energies -414.008431 Eh
Sum of electronic and thermal Enthalpies -414.007486 Eh
Sum of electronic and thermal Free Energies -414.051336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5093 2.1791 0.0001 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7075 -63.2252 -76.9795 3.4346 -0.0005 -0.0001

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