GENERAL INFO

Title: 000243332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O2
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: -659.017355565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 -2.6885 0.6906 2.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6739 -93.3985 -102.1250 -2.1140 14.1390 3.4753

JOB |

Energies

Energy Value Units
SCF Done: -659.017373102 Eh
Zero-point correction 0.175124 Eh
Thermal correction to Energy 0.188649 Eh
Thermal correction to Enthalpy 0.189593 Eh
Thermal correction to Gibbs Free Energy 0.133120 Eh
Sum of electronic and zero-point Energies -658.842249 Eh
Sum of electronic and thermal Energies -658.828725 Eh
Sum of electronic and thermal Enthalpies -658.827780 Eh
Sum of electronic and thermal Free Energies -658.884253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 1.7633 2.2280 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3378 -93.6405 -92.6470 8.4891 -4.6142 -1.1203

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