GENERAL INFO

Title: 000219767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrN5
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: -940.915669181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 -3.6561 -0.3847 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8866 -131.4727 -149.8327 18.2346 1.5648 1.1181

JOB |

Energies

Energy Value Units
SCF Done: -940.915684678 Eh
Zero-point correction 0.257720 Eh
Thermal correction to Energy 0.275779 Eh
Thermal correction to Enthalpy 0.276724 Eh
Thermal correction to Gibbs Free Energy 0.208682 Eh
Sum of electronic and zero-point Energies -940.657964 Eh
Sum of electronic and thermal Energies -940.639905 Eh
Sum of electronic and thermal Enthalpies -940.638961 Eh
Sum of electronic and thermal Free Energies -940.707003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3774 3.6578 -0.0106 3.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5707 -124.7638 -149.8713 13.8806 -0.1003 0.1115

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