GENERAL INFO

Title: 000216180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrClN2O
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: -968.291021804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2122 -1.0782 3.1533 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4781 -94.6532 -99.6768 5.1164 -8.1095 2.3189

JOB |

Energies

Energy Value Units
SCF Done: -968.291029686 Eh
Zero-point correction 0.172395 Eh
Thermal correction to Energy 0.186120 Eh
Thermal correction to Enthalpy 0.187065 Eh
Thermal correction to Gibbs Free Energy 0.130177 Eh
Sum of electronic and zero-point Energies -968.118634 Eh
Sum of electronic and thermal Energies -968.104909 Eh
Sum of electronic and thermal Enthalpies -968.103965 Eh
Sum of electronic and thermal Free Energies -968.160853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6404 1.5780 2.5567 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5455 -97.9013 -97.1195 0.8362 6.9694 -3.9847

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