GENERAL INFO

Title: 000211042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23Br2NO2
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: -968.513772019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1940 0.6650 1.9802 5.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6705 -158.6848 -168.2337 -7.3020 0.0149 5.7469

JOB |

Energies

Energy Value Units
SCF Done: -968.513781371 Eh
Zero-point correction 0.376597 Eh
Thermal correction to Energy 0.401844 Eh
Thermal correction to Enthalpy 0.402788 Eh
Thermal correction to Gibbs Free Energy 0.314539 Eh
Sum of electronic and zero-point Energies -968.137185 Eh
Sum of electronic and thermal Energies -968.111938 Eh
Sum of electronic and thermal Enthalpies -968.110994 Eh
Sum of electronic and thermal Free Energies -968.199243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1466 0.0185 -2.2029 5.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5312 -163.5749 -164.2519 7.8762 -0.3225 -6.9711

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