GENERAL INFO

Title: 000152786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 4 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: -1528.70605316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4827 2.4823 -0.4352 6.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8288 -162.7506 -162.4353 6.7444 0.0024 -0.7319

JOB |

Energies

Energy Value Units
SCF Done: -1528.70599720 Eh
Zero-point correction 0.395746 Eh
Thermal correction to Energy 0.420258 Eh
Thermal correction to Enthalpy 0.421203 Eh
Thermal correction to Gibbs Free Energy 0.336457 Eh
Sum of electronic and zero-point Energies -1528.310252 Eh
Sum of electronic and thermal Energies -1528.285739 Eh
Sum of electronic and thermal Enthalpies -1528.284795 Eh
Sum of electronic and thermal Free Energies -1528.369540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6862 1.8204 -0.5952 6.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0821 -160.6757 -162.4221 5.4977 -0.1972 -0.7254

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