GENERAL INFO

Title: 000050508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Br 2 N 1 O 2
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: -966.089769200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5661 0.4847 -0.5304 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7118 -169.2398 -154.2929 3.7586 -1.2575 0.1064

JOB |

Energies

Energy Value Units
SCF Done: -966.089700752 Eh
Zero-point correction 0.331240 Eh
Thermal correction to Energy 0.354559 Eh
Thermal correction to Enthalpy 0.355503 Eh
Thermal correction to Gibbs Free Energy 0.275489 Eh
Sum of electronic and zero-point Energies -965.758461 Eh
Sum of electronic and thermal Energies -965.735142 Eh
Sum of electronic and thermal Enthalpies -965.734198 Eh
Sum of electronic and thermal Free Energies -965.814212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6009 -0.2094 0.4691 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9691 -169.4815 -154.4212 -0.7250 0.6752 0.8906

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