GENERAL INFO

Title: 000163130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 2 Cl 2 N 1 O 3
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: -2075.32742902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9230 2.2452 -6.1961 6.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3038 -208.9516 -222.5972 -1.4703 -3.5085 5.9116

JOB |

Energies

Energy Value Units
SCF Done: -2075.32735466 Eh
Zero-point correction 0.352893 Eh
Thermal correction to Energy 0.383826 Eh
Thermal correction to Enthalpy 0.384770 Eh
Thermal correction to Gibbs Free Energy 0.281976 Eh
Sum of electronic and zero-point Energies -2074.974462 Eh
Sum of electronic and thermal Energies -2074.943528 Eh
Sum of electronic and thermal Enthalpies -2074.942584 Eh
Sum of electronic and thermal Free Energies -2075.045379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7206 2.1525 5.3535 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3603 -208.0521 -216.3199 0.3514 -1.2960 -3.1005

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