GENERAL INFO

Title: 000076183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 2 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: -2118.92945725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3030 0.0926 6.4142 7.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4661 -182.9244 -170.2575 -13.9107 -2.7210 -3.6445

JOB |

Energies

Energy Value Units
SCF Done: -2118.92947149 Eh
Zero-point correction 0.346752 Eh
Thermal correction to Energy 0.375956 Eh
Thermal correction to Enthalpy 0.376901 Eh
Thermal correction to Gibbs Free Energy 0.282912 Eh
Sum of electronic and zero-point Energies -2118.582720 Eh
Sum of electronic and thermal Energies -2118.553515 Eh
Sum of electronic and thermal Enthalpies -2118.552571 Eh
Sum of electronic and thermal Free Energies -2118.646560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9894 -3.2981 6.1009 7.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0127 -179.8808 -171.7043 -13.0947 -6.5326 -6.3709

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