GENERAL INFO

Title: 000050952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32663
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: -1953.90885131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0798 1.2027 0.4071 2.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7251 -174.4524 -181.4376 19.6853 -7.5567 -0.9989

JOB |

Energies

Energy Value Units
SCF Done: -1953.90883715 Eh
Zero-point correction 0.379322 Eh
Thermal correction to Energy 0.405395 Eh
Thermal correction to Enthalpy 0.406340 Eh
Thermal correction to Gibbs Free Energy 0.319442 Eh
Sum of electronic and zero-point Energies -1953.529516 Eh
Sum of electronic and thermal Energies -1953.503442 Eh
Sum of electronic and thermal Enthalpies -1953.502498 Eh
Sum of electronic and thermal Free Energies -1953.589395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0146 1.3705 -0.0339 2.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1414 -172.6222 -178.0680 -20.6193 -13.6791 5.1328

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