GENERAL INFO

Title: 000252887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O
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: -583.839916500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8531 2.9806 0.5229 5.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2858 -90.9745 -92.5762 -0.2137 0.0275 -0.2294

JOB |

Energies

Energy Value Units
SCF Done: -583.839955540 Eh
Zero-point correction 0.170816 Eh
Thermal correction to Energy 0.183067 Eh
Thermal correction to Enthalpy 0.184011 Eh
Thermal correction to Gibbs Free Energy 0.129243 Eh
Sum of electronic and zero-point Energies -583.669140 Eh
Sum of electronic and thermal Energies -583.656888 Eh
Sum of electronic and thermal Enthalpies -583.655944 Eh
Sum of electronic and thermal Free Energies -583.710713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7190 -0.0018 0.0050 5.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8612 -90.3131 -92.5460 -0.2478 0.0085 -0.0108

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