GENERAL INFO

Title: 000089923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 Cl 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: -1794.81371559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7621 3.2251 0.3605 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5580 -167.7556 -163.0450 -14.6938 -1.3572 -4.9092

JOB |

Energies

Energy Value Units
SCF Done: -1794.81370918 Eh
Zero-point correction 0.291738 Eh
Thermal correction to Energy 0.314530 Eh
Thermal correction to Enthalpy 0.315475 Eh
Thermal correction to Gibbs Free Energy 0.232670 Eh
Sum of electronic and zero-point Energies -1794.521971 Eh
Sum of electronic and thermal Energies -1794.499179 Eh
Sum of electronic and thermal Enthalpies -1794.498235 Eh
Sum of electronic and thermal Free Energies -1794.581039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1063 -3.0109 0.9043 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8695 -166.2261 -159.2765 12.6367 -3.4583 -3.7742

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