GENERAL INFO

Title: 000286437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrN2O
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: -776.512050308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6468 3.3337 -2.4940 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7366 -107.5495 -127.9131 -5.1813 12.2070 5.0357

JOB |

Energies

Energy Value Units
SCF Done: -776.512040632 Eh
Zero-point correction 0.245303 Eh
Thermal correction to Energy 0.261863 Eh
Thermal correction to Enthalpy 0.262808 Eh
Thermal correction to Gibbs Free Energy 0.198581 Eh
Sum of electronic and zero-point Energies -776.266738 Eh
Sum of electronic and thermal Energies -776.250177 Eh
Sum of electronic and thermal Enthalpies -776.249233 Eh
Sum of electronic and thermal Free Energies -776.313459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9085 3.4651 -1.9681 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8876 -107.9538 -128.1072 -9.6253 12.9955 7.1024

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