GENERAL INFO

Title: 000175855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 2 N 3 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: -2042.66698362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6774 -2.2748 -1.2797 6.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2169 -158.0834 -175.9627 -22.8944 -1.6629 -2.6248

JOB |

Energies

Energy Value Units
SCF Done: -2042.66696284 Eh
Zero-point correction 0.325414 Eh
Thermal correction to Energy 0.350371 Eh
Thermal correction to Enthalpy 0.351315 Eh
Thermal correction to Gibbs Free Energy 0.267179 Eh
Sum of electronic and zero-point Energies -2042.341548 Eh
Sum of electronic and thermal Energies -2042.316592 Eh
Sum of electronic and thermal Enthalpies -2042.315648 Eh
Sum of electronic and thermal Free Energies -2042.399784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6333 -2.4369 1.1716 6.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6360 -156.0489 -175.9130 23.0630 -2.0516 2.8090

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