GENERAL INFO

Title: 000278793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN2O2
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: -620.841430618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7565 -4.7535 -0.4762 6.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9661 -103.5762 -85.5047 3.7382 -5.8739 -1.5098

JOB |

Energies

Energy Value Units
SCF Done: -620.841426648 Eh
Zero-point correction 0.162432 Eh
Thermal correction to Energy 0.177622 Eh
Thermal correction to Enthalpy 0.178566 Eh
Thermal correction to Gibbs Free Energy 0.118106 Eh
Sum of electronic and zero-point Energies -620.678994 Eh
Sum of electronic and thermal Energies -620.663804 Eh
Sum of electronic and thermal Enthalpies -620.662860 Eh
Sum of electronic and thermal Free Energies -620.723321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2530 -6.3488 0.2666 6.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1026 -102.9236 -85.7192 -11.4039 -5.2497 2.0839

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