GENERAL INFO

Title: 000052486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 2 N 2 O 2
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: -1953.84410658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4564 -6.3631 0.2990 6.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2411 -152.9171 -183.5688 7.1935 -4.4052 -6.8821

JOB |

Energies

Energy Value Units
SCF Done: -1953.84399541 Eh
Zero-point correction 0.375632 Eh
Thermal correction to Energy 0.400758 Eh
Thermal correction to Enthalpy 0.401702 Eh
Thermal correction to Gibbs Free Energy 0.317991 Eh
Sum of electronic and zero-point Energies -1953.468363 Eh
Sum of electronic and thermal Energies -1953.443238 Eh
Sum of electronic and thermal Enthalpies -1953.442294 Eh
Sum of electronic and thermal Free Energies -1953.526005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 -5.7206 -3.3389 6.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9842 -163.6138 -171.3343 -6.3105 -3.1984 17.0305

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