GENERAL INFO

Title: 000259146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrN3
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: -716.176071422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6536 -0.5965 0.0974 2.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6357 -114.1350 -110.7766 -9.2092 1.3192 -4.7819

JOB |

Energies

Energy Value Units
SCF Done: -716.176063283 Eh
Zero-point correction 0.206249 Eh
Thermal correction to Energy 0.220524 Eh
Thermal correction to Enthalpy 0.221468 Eh
Thermal correction to Gibbs Free Energy 0.162837 Eh
Sum of electronic and zero-point Energies -715.969814 Eh
Sum of electronic and thermal Energies -715.955540 Eh
Sum of electronic and thermal Enthalpies -715.954596 Eh
Sum of electronic and thermal Free Energies -716.013226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6528 0.5917 -0.1442 2.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4931 -110.0118 -114.9058 -9.5622 2.6251 4.4907

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