GENERAL INFO

Title: 000082187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -339.236757384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2273 0.9972 -0.0015 3.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5149 -58.1509 -68.0039 5.2192 0.0068 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -339.236728112 Eh
Zero-point correction 0.132087 Eh
Thermal correction to Energy 0.141232 Eh
Thermal correction to Enthalpy 0.142176 Eh
Thermal correction to Gibbs Free Energy 0.097444 Eh
Sum of electronic and zero-point Energies -339.104641 Eh
Sum of electronic and thermal Energies -339.095496 Eh
Sum of electronic and thermal Enthalpies -339.094552 Eh
Sum of electronic and thermal Free Energies -339.139284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 -0.4219 -0.0015 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2209 -53.1738 -68.0035 5.7013 0.0060 0.0046

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