GENERAL INFO

Title: 000103714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2121.49286666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 0.1832 -0.7130 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9305 -135.4484 -174.5714 6.5913 4.0875 15.8557

JOB |

Energies

Energy Value Units
SCF Done: -2121.49275588 Eh
Zero-point correction 0.398832 Eh
Thermal correction to Energy 0.425190 Eh
Thermal correction to Enthalpy 0.426135 Eh
Thermal correction to Gibbs Free Energy 0.341603 Eh
Sum of electronic and zero-point Energies -2121.093924 Eh
Sum of electronic and thermal Energies -2121.067566 Eh
Sum of electronic and thermal Enthalpies -2121.066621 Eh
Sum of electronic and thermal Free Energies -2121.151152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3052 0.3220 -0.5353 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4615 -134.2143 -174.1735 3.6359 -3.7885 -16.6071

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