GENERAL INFO

Title: 000268345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164468
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: -583.858697515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5935 -2.6117 -0.0017 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4378 -71.7639 -95.6209 8.1963 0.0058 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -583.858733298 Eh
Zero-point correction 0.172217 Eh
Thermal correction to Energy 0.184516 Eh
Thermal correction to Enthalpy 0.185460 Eh
Thermal correction to Gibbs Free Energy 0.133257 Eh
Sum of electronic and zero-point Energies -583.686517 Eh
Sum of electronic and thermal Energies -583.674217 Eh
Sum of electronic and thermal Enthalpies -583.673273 Eh
Sum of electronic and thermal Free Energies -583.725476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7679 -3.9209 0.0001 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9656 -77.8781 -95.6226 10.6846 0.0009 -0.0027

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