GENERAL INFO

Title: 000295731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrN3O2
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: -868.895143514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9778 -0.3169 0.0294 1.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2699 -122.2267 -128.8834 14.8756 -0.9325 -0.5523

JOB |

Energies

Energy Value Units
SCF Done: -868.895095896 Eh
Zero-point correction 0.256899 Eh
Thermal correction to Energy 0.276291 Eh
Thermal correction to Enthalpy 0.277235 Eh
Thermal correction to Gibbs Free Energy 0.205243 Eh
Sum of electronic and zero-point Energies -868.638197 Eh
Sum of electronic and thermal Energies -868.618805 Eh
Sum of electronic and thermal Enthalpies -868.617860 Eh
Sum of electronic and thermal Free Energies -868.689853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9236 -0.4522 0.0097 1.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2586 -118.2062 -128.9179 -16.5475 -0.0250 0.0033

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