GENERAL INFO

Title: 000293097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrN2O
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: -468.463615570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0820 -5.8467 0.0017 5.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5073 -70.5646 -75.4467 9.7513 -0.0295 0.0440

JOB |

Energies

Energy Value Units
SCF Done: -468.463636363 Eh
Zero-point correction 0.129250 Eh
Thermal correction to Energy 0.138399 Eh
Thermal correction to Enthalpy 0.139343 Eh
Thermal correction to Gibbs Free Energy 0.093083 Eh
Sum of electronic and zero-point Energies -468.334387 Eh
Sum of electronic and thermal Energies -468.325238 Eh
Sum of electronic and thermal Enthalpies -468.324294 Eh
Sum of electronic and thermal Free Energies -468.370554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4692 5.7620 0.0111 5.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0942 -71.2527 -75.4462 15.8479 0.0566 -0.0323

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