GENERAL INFO

Title: 000019791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 3 O 1
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: -1473.43828541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8162 -0.9965 -0.3321 1.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4071 -169.1350 -155.5009 -5.9662 -6.5814 -5.4145

JOB |

Energies

Energy Value Units
SCF Done: -1473.43828192 Eh
Zero-point correction 0.382433 Eh
Thermal correction to Energy 0.404162 Eh
Thermal correction to Enthalpy 0.405107 Eh
Thermal correction to Gibbs Free Energy 0.329788 Eh
Sum of electronic and zero-point Energies -1473.055849 Eh
Sum of electronic and thermal Energies -1473.034120 Eh
Sum of electronic and thermal Enthalpies -1473.033175 Eh
Sum of electronic and thermal Free Energies -1473.108493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9403 0.8401 -0.4227 1.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6117 -166.2080 -156.6347 -10.8498 8.2604 5.7243

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