GENERAL INFO

Title: 000105888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 1 Cl 1 N 5 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: -1667.20210174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2581 -2.4529 -1.8413 11.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5799 -198.0384 -182.3453 -15.9602 -14.6211 -6.4395

JOB |

Energies

Energy Value Units
SCF Done: -1667.20213848 Eh
Zero-point correction 0.325635 Eh
Thermal correction to Energy 0.353910 Eh
Thermal correction to Enthalpy 0.354854 Eh
Thermal correction to Gibbs Free Energy 0.261427 Eh
Sum of electronic and zero-point Energies -1666.876503 Eh
Sum of electronic and thermal Energies -1666.848229 Eh
Sum of electronic and thermal Enthalpies -1666.847285 Eh
Sum of electronic and thermal Free Energies -1666.940711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3953 -2.4868 0.3569 11.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1803 -197.6178 -184.0583 -25.5162 -0.5952 8.5730

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