GENERAL INFO

Title: 000126627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Br 2 N 1 O 1
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: -892.179349473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7856 0.8984 0.5737 4.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5553 -179.7578 -155.6155 2.0947 -7.9323 1.7778

JOB |

Energies

Energy Value Units
SCF Done: -892.179263260 Eh
Zero-point correction 0.351735 Eh
Thermal correction to Energy 0.375338 Eh
Thermal correction to Enthalpy 0.376282 Eh
Thermal correction to Gibbs Free Energy 0.289437 Eh
Sum of electronic and zero-point Energies -891.827529 Eh
Sum of electronic and thermal Energies -891.803925 Eh
Sum of electronic and thermal Enthalpies -891.802981 Eh
Sum of electronic and thermal Free Energies -891.889826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7393 0.8507 -0.9239 4.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6910 -180.1119 -154.8133 -2.2416 -8.3975 -1.5386

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