GENERAL INFO

Title: 000241570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrN2O2
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: -585.292158272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1019 -1.3846 3.5101 4.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7161 -93.8862 -83.4579 -5.5396 -0.7831 -0.4077

JOB |

Energies

Energy Value Units
SCF Done: -585.292000850 Eh
Zero-point correction 0.208482 Eh
Thermal correction to Energy 0.222326 Eh
Thermal correction to Enthalpy 0.223270 Eh
Thermal correction to Gibbs Free Energy 0.166258 Eh
Sum of electronic and zero-point Energies -585.083519 Eh
Sum of electronic and thermal Energies -585.069675 Eh
Sum of electronic and thermal Enthalpies -585.068730 Eh
Sum of electronic and thermal Free Energies -585.125742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8552 -1.3241 3.7361 4.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2229 -92.8693 -83.1438 -3.1119 1.8340 3.3457

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