GENERAL INFO

Title: 000050954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32670
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: -1953.89556536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9464 1.6637 0.5742 5.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6913 -180.4235 -177.6256 -9.4872 21.5197 4.6402

JOB |

Energies

Energy Value Units
SCF Done: -1953.89551619 Eh
Zero-point correction 0.378777 Eh
Thermal correction to Energy 0.405220 Eh
Thermal correction to Enthalpy 0.406164 Eh
Thermal correction to Gibbs Free Energy 0.316997 Eh
Sum of electronic and zero-point Energies -1953.516739 Eh
Sum of electronic and thermal Energies -1953.490296 Eh
Sum of electronic and thermal Enthalpies -1953.489352 Eh
Sum of electronic and thermal Free Energies -1953.578519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7481 -1.7260 -1.4326 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8601 -181.7208 -171.2049 12.5246 -18.5363 3.5734

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