GENERAL INFO

Title: 000290452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16BrN3O3
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: -945.194403323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7515 -5.8217 -0.3455 10.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5732 -137.7805 -124.1287 0.0083 -8.9648 9.9575

JOB |

Energies

Energy Value Units
SCF Done: -945.194344871 Eh
Zero-point correction 0.283619 Eh
Thermal correction to Energy 0.304990 Eh
Thermal correction to Enthalpy 0.305935 Eh
Thermal correction to Gibbs Free Energy 0.229988 Eh
Sum of electronic and zero-point Energies -944.910726 Eh
Sum of electronic and thermal Energies -944.889354 Eh
Sum of electronic and thermal Enthalpies -944.888410 Eh
Sum of electronic and thermal Free Energies -944.964357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4184 6.2550 -0.7693 10.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7456 -140.0166 -120.2905 -7.0423 8.7448 9.2995

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