GENERAL INFO

Title: 000258826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrN2O2
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: -965.825712183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9908 0.8970 -0.6619 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7628 -139.1980 -147.5591 12.7644 -17.3641 3.1984

JOB |

Energies

Energy Value Units
SCF Done: -965.825675436 Eh
Zero-point correction 0.266434 Eh
Thermal correction to Energy 0.285867 Eh
Thermal correction to Enthalpy 0.286811 Eh
Thermal correction to Gibbs Free Energy 0.214194 Eh
Sum of electronic and zero-point Energies -965.559241 Eh
Sum of electronic and thermal Energies -965.539809 Eh
Sum of electronic and thermal Enthalpies -965.538864 Eh
Sum of electronic and thermal Free Energies -965.611481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1041 -0.8252 0.3134 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6713 -137.3670 -144.4933 -19.0303 11.7063 3.7020

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