GENERAL INFO

Title: 000111852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 3 N 4 O 6
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: -2821.88004175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7300 1.4447 0.5575 13.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2373 -222.4457 -213.9049 -6.6166 10.2303 -14.7619

JOB |

Energies

Energy Value Units
SCF Done: -2821.88000890 Eh
Zero-point correction 0.367993 Eh
Thermal correction to Energy 0.402272 Eh
Thermal correction to Enthalpy 0.403216 Eh
Thermal correction to Gibbs Free Energy 0.290444 Eh
Sum of electronic and zero-point Energies -2821.512016 Eh
Sum of electronic and thermal Energies -2821.477737 Eh
Sum of electronic and thermal Enthalpies -2821.476792 Eh
Sum of electronic and thermal Free Energies -2821.589565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7621 1.2150 -0.1929 13.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9318 -229.0737 -207.4605 -2.0482 11.4732 -10.7119

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