GENERAL INFO

Title: 000245630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN2O
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: -507.735624252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9884 2.0309 0.0004 4.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6885 -73.8660 -84.9277 22.7770 -0.0025 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -507.735640607 Eh
Zero-point correction 0.159377 Eh
Thermal correction to Energy 0.171112 Eh
Thermal correction to Enthalpy 0.172057 Eh
Thermal correction to Gibbs Free Energy 0.119336 Eh
Sum of electronic and zero-point Energies -507.576263 Eh
Sum of electronic and thermal Energies -507.564528 Eh
Sum of electronic and thermal Enthalpies -507.563584 Eh
Sum of electronic and thermal Free Energies -507.616305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3971 -2.9137 -0.0020 4.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3408 -65.7905 -84.9284 -21.6115 -0.0145 0.0086

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