GENERAL INFO

Title: 000297764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14BrN3O2
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: -640.469078512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8326 0.2299 -4.2374 4.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9825 -92.3970 -93.7205 3.5644 -5.4822 -4.4372

JOB |

Energies

Energy Value Units
SCF Done: -640.469047983 Eh
Zero-point correction 0.223602 Eh
Thermal correction to Energy 0.238654 Eh
Thermal correction to Enthalpy 0.239598 Eh
Thermal correction to Gibbs Free Energy 0.177384 Eh
Sum of electronic and zero-point Energies -640.245446 Eh
Sum of electronic and thermal Energies -640.230394 Eh
Sum of electronic and thermal Enthalpies -640.229450 Eh
Sum of electronic and thermal Free Energies -640.291664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4531 -2.0141 -3.8981 4.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7549 -86.1806 -95.7254 3.7453 0.8804 5.3674

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