GENERAL INFO

Title: 000121809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -2103.01792082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -4.7799 0.0033 4.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5227 -161.8415 -173.3699 0.0033 -18.0863 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2103.01792651 Eh
Zero-point correction 0.366420 Eh
Thermal correction to Energy 0.392733 Eh
Thermal correction to Enthalpy 0.393677 Eh
Thermal correction to Gibbs Free Energy 0.306468 Eh
Sum of electronic and zero-point Energies -2102.651506 Eh
Sum of electronic and thermal Energies -2102.625194 Eh
Sum of electronic and thermal Enthalpies -2102.624250 Eh
Sum of electronic and thermal Free Energies -2102.711458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -4.7797 0.0031 4.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8549 -166.3685 -172.0364 0.0036 -17.8831 0.0014

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