GENERAL INFO

Title: 000093357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 2 N 1 O 3
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: -2048.55966213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9385 2.8928 3.9251 5.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8957 -165.1495 -182.9890 3.0378 7.5158 -7.7798

JOB |

Energies

Energy Value Units
SCF Done: -2048.55963217 Eh
Zero-point correction 0.350335 Eh
Thermal correction to Energy 0.377820 Eh
Thermal correction to Enthalpy 0.378764 Eh
Thermal correction to Gibbs Free Energy 0.285671 Eh
Sum of electronic and zero-point Energies -2048.209297 Eh
Sum of electronic and thermal Energies -2048.181812 Eh
Sum of electronic and thermal Enthalpies -2048.180868 Eh
Sum of electronic and thermal Free Energies -2048.273961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4437 1.4535 -4.8302 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1872 -162.9336 -187.2391 1.3936 5.6739 1.5827

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