GENERAL INFO

Title: 000192786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 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: -1494.50788797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9266 0.4689 -1.4531 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0168 -153.0789 -153.4226 -4.6231 -0.4455 -6.4069

JOB |

Energies

Energy Value Units
SCF Done: -1494.50793672 Eh
Zero-point correction 0.387984 Eh
Thermal correction to Energy 0.412525 Eh
Thermal correction to Enthalpy 0.413469 Eh
Thermal correction to Gibbs Free Energy 0.331722 Eh
Sum of electronic and zero-point Energies -1494.119953 Eh
Sum of electronic and thermal Energies -1494.095412 Eh
Sum of electronic and thermal Enthalpies -1494.094467 Eh
Sum of electronic and thermal Free Energies -1494.176215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0016 1.1782 0.7038 3.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6307 -146.0656 -159.5851 2.0201 -3.8005 -0.0795

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