GENERAL INFO

Title: 000011423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7228
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: -339.236907066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6995 0.5868 -0.0011 4.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5889 -54.3934 -67.9868 -0.3358 0.0039 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -339.236924243 Eh
Zero-point correction 0.132325 Eh
Thermal correction to Energy 0.141395 Eh
Thermal correction to Enthalpy 0.142339 Eh
Thermal correction to Gibbs Free Energy 0.097755 Eh
Sum of electronic and zero-point Energies -339.104599 Eh
Sum of electronic and thermal Energies -339.095529 Eh
Sum of electronic and thermal Enthalpies -339.094585 Eh
Sum of electronic and thermal Free Energies -339.139169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7266 -0.2950 -0.0011 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3521 -54.4014 -67.9862 -1.2774 -0.0050 0.0007

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