GENERAL INFO

Title: 000071142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 2 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: -2104.11636181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6456 4.1717 -2.9502 8.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7275 -182.0534 -179.9261 -14.6702 0.5076 -1.6419

JOB |

Energies

Energy Value Units
SCF Done: -2104.11626383 Eh
Zero-point correction 0.384350 Eh
Thermal correction to Energy 0.413328 Eh
Thermal correction to Enthalpy 0.414272 Eh
Thermal correction to Gibbs Free Energy 0.321560 Eh
Sum of electronic and zero-point Energies -2103.731913 Eh
Sum of electronic and thermal Energies -2103.702936 Eh
Sum of electronic and thermal Enthalpies -2103.701992 Eh
Sum of electronic and thermal Free Energies -2103.794704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6629 3.9787 3.1669 8.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0346 -180.3150 -178.7605 15.2786 -2.5439 1.4070

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