GENERAL INFO

Title: 000208021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 3 O 4
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: -1696.35785058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5378 1.0854 0.0042 6.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9681 -158.3509 -175.1145 60.9397 -0.0264 0.0457

JOB |

Energies

Energy Value Units
SCF Done: -1696.35785916 Eh
Zero-point correction 0.343042 Eh
Thermal correction to Energy 0.369540 Eh
Thermal correction to Enthalpy 0.370484 Eh
Thermal correction to Gibbs Free Energy 0.282025 Eh
Sum of electronic and zero-point Energies -1696.014817 Eh
Sum of electronic and thermal Energies -1695.988319 Eh
Sum of electronic and thermal Enthalpies -1695.987375 Eh
Sum of electronic and thermal Free Energies -1696.075834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5038 1.2735 -0.0002 6.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8845 -154.6566 -175.1144 -59.7504 0.0139 -0.0119

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