GENERAL INFO

Title: 000291850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O2
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: -660.072247001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3144 4.4325 -3.4558 7.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9325 -104.4520 -100.5979 4.2897 1.0317 1.5164

JOB |

Energies

Energy Value Units
SCF Done: -660.072133407 Eh
Zero-point correction 0.197576 Eh
Thermal correction to Energy 0.211220 Eh
Thermal correction to Enthalpy 0.212164 Eh
Thermal correction to Gibbs Free Energy 0.155121 Eh
Sum of electronic and zero-point Energies -659.874557 Eh
Sum of electronic and thermal Energies -659.860914 Eh
Sum of electronic and thermal Enthalpies -659.859969 Eh
Sum of electronic and thermal Free Energies -659.917012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0292 -5.8072 -0.4909 7.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7765 -103.6845 -100.0237 -8.8330 -3.8725 -2.4877

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