GENERAL INFO

Title: 000002165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433
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: -1473.42518106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5326 -4.4221 0.4526 7.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4097 -136.2053 -158.1240 5.5838 -5.7196 0.4064

JOB |

Energies

Energy Value Units
SCF Done: -1473.42518685 Eh
Zero-point correction 0.377172 Eh
Thermal correction to Energy 0.401210 Eh
Thermal correction to Enthalpy 0.402154 Eh
Thermal correction to Gibbs Free Energy 0.321275 Eh
Sum of electronic and zero-point Energies -1473.048015 Eh
Sum of electronic and thermal Energies -1473.023977 Eh
Sum of electronic and thermal Enthalpies -1473.023033 Eh
Sum of electronic and thermal Free Energies -1473.103912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5859 4.3702 0.2648 7.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9485 -135.5454 -158.0896 4.4443 5.6359 -1.4850

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