GENERAL INFO

Title: 000239979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrN2O
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: -699.180862570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -3.9537 -0.2793 4.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6813 -108.2629 -110.4325 -12.5063 -0.0788 -1.0383

JOB |

Energies

Energy Value Units
SCF Done: -699.180820711 Eh
Zero-point correction 0.208249 Eh
Thermal correction to Energy 0.223647 Eh
Thermal correction to Enthalpy 0.224591 Eh
Thermal correction to Gibbs Free Energy 0.162250 Eh
Sum of electronic and zero-point Energies -698.972571 Eh
Sum of electronic and thermal Energies -698.957174 Eh
Sum of electronic and thermal Enthalpies -698.956230 Eh
Sum of electronic and thermal Free Energies -699.018571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2915 -3.8386 0.0069 4.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7921 -100.1017 -110.3388 11.2160 -0.0463 -0.0681

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