GENERAL INFO

Title: 000202973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 2
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: -587.188388103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7164 -3.0714 0.3257 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0617 -85.0294 -100.0200 8.8241 1.7949 -0.1234

JOB |

Energies

Energy Value Units
SCF Done: -587.188353414 Eh
Zero-point correction 0.224801 Eh
Thermal correction to Energy 0.237993 Eh
Thermal correction to Enthalpy 0.238937 Eh
Thermal correction to Gibbs Free Energy 0.184380 Eh
Sum of electronic and zero-point Energies -586.963553 Eh
Sum of electronic and thermal Energies -586.950360 Eh
Sum of electronic and thermal Enthalpies -586.949416 Eh
Sum of electronic and thermal Free Energies -587.003974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2554 2.4886 0.3542 4.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7044 -81.2156 -100.0232 0.1383 -2.0143 0.0113

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