GENERAL INFO

Title: 000148335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -583.593452836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4599 -1.9719 0.0000 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3586 -97.9864 -99.4755 -8.6653 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -583.593513884 Eh
Zero-point correction 0.156786 Eh
Thermal correction to Energy 0.167772 Eh
Thermal correction to Enthalpy 0.168716 Eh
Thermal correction to Gibbs Free Energy 0.118704 Eh
Sum of electronic and zero-point Energies -583.436727 Eh
Sum of electronic and thermal Energies -583.425742 Eh
Sum of electronic and thermal Enthalpies -583.424798 Eh
Sum of electronic and thermal Free Energies -583.474810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 -1.8740 0.0000 2.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6590 -82.1124 -99.4776 -17.1443 0.0000 -0.0001

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