GENERAL INFO

Title: 000277119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Br2N3
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: -652.790925153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3185 -2.0399 0.0017 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0977 -112.9964 -112.8578 7.4229 0.1044 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -652.790924737 Eh
Zero-point correction 0.182528 Eh
Thermal correction to Energy 0.197188 Eh
Thermal correction to Enthalpy 0.198132 Eh
Thermal correction to Gibbs Free Energy 0.136908 Eh
Sum of electronic and zero-point Energies -652.608397 Eh
Sum of electronic and thermal Energies -652.593737 Eh
Sum of electronic and thermal Enthalpies -652.592793 Eh
Sum of electronic and thermal Free Energies -652.654017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3102 2.0452 0.0187 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1692 -111.0383 -112.8623 -7.9160 -0.1998 -0.1994

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