GENERAL INFO

Title: 000286182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2
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: -622.865482824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5482 3.1986 -0.1219 3.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6932 -88.1349 -108.5831 -1.7162 0.0532 -0.5841

JOB |

Energies

Energy Value Units
SCF Done: -622.865482677 Eh
Zero-point correction 0.185402 Eh
Thermal correction to Energy 0.197873 Eh
Thermal correction to Enthalpy 0.198817 Eh
Thermal correction to Gibbs Free Energy 0.144285 Eh
Sum of electronic and zero-point Energies -622.680080 Eh
Sum of electronic and thermal Energies -622.667610 Eh
Sum of electronic and thermal Enthalpies -622.666666 Eh
Sum of electronic and thermal Free Energies -622.721198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5763 3.1871 -0.0183 3.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7493 -88.2217 -108.5984 -5.7831 0.0648 0.0431

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