GENERAL INFO

Title: 000247808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrN3O
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: -792.492680238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1016 -5.1758 0.6453 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4122 -110.7523 -122.7441 -5.6809 -0.8985 2.8031

JOB |

Energies

Energy Value Units
SCF Done: -792.492706693 Eh
Zero-point correction 0.230307 Eh
Thermal correction to Energy 0.247712 Eh
Thermal correction to Enthalpy 0.248656 Eh
Thermal correction to Gibbs Free Energy 0.181244 Eh
Sum of electronic and zero-point Energies -792.262400 Eh
Sum of electronic and thermal Energies -792.244994 Eh
Sum of electronic and thermal Enthalpies -792.244050 Eh
Sum of electronic and thermal Free Energies -792.311463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1925 5.1648 0.7088 5.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4071 -109.2749 -122.8805 2.5078 2.0575 -2.6168

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