GENERAL INFO

Title: 000271536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19BrN2O3
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: -1082.52205872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9110 3.3909 -1.8932 7.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0604 -153.0339 -144.4582 4.7242 -3.0003 1.5355

JOB |

Energies

Energy Value Units
SCF Done: -1082.52202622 Eh
Zero-point correction 0.341363 Eh
Thermal correction to Energy 0.364056 Eh
Thermal correction to Enthalpy 0.365000 Eh
Thermal correction to Gibbs Free Energy 0.288934 Eh
Sum of electronic and zero-point Energies -1082.180663 Eh
Sum of electronic and thermal Energies -1082.157971 Eh
Sum of electronic and thermal Enthalpies -1082.157026 Eh
Sum of electronic and thermal Free Energies -1082.233092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1168 -2.9060 1.9364 7.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7627 -150.2272 -144.4762 1.8585 2.7141 0.6523

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