GENERAL INFO

Title: 000149865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 3 N 2 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: -2521.91248938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9135 -1.9439 -0.4807 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4209 -164.8584 -183.1372 10.2173 6.8022 9.8053

JOB |

Energies

Energy Value Units
SCF Done: -2521.91239761 Eh
Zero-point correction 0.305428 Eh
Thermal correction to Energy 0.331684 Eh
Thermal correction to Enthalpy 0.332629 Eh
Thermal correction to Gibbs Free Energy 0.244373 Eh
Sum of electronic and zero-point Energies -2521.606969 Eh
Sum of electronic and thermal Energies -2521.580713 Eh
Sum of electronic and thermal Enthalpies -2521.579769 Eh
Sum of electronic and thermal Free Energies -2521.668024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 2.1383 0.5053 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8962 -172.4522 -186.9776 21.7368 0.1126 -4.0150

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