GENERAL INFO

Title: 000014719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9118
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: -1473.40984590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7777 -2.8928 -0.7412 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7857 -167.5246 -152.8191 -13.1416 4.6179 1.5729

JOB |

Energies

Energy Value Units
SCF Done: -1473.40988650 Eh
Zero-point correction 0.377575 Eh
Thermal correction to Energy 0.401143 Eh
Thermal correction to Enthalpy 0.402087 Eh
Thermal correction to Gibbs Free Energy 0.323906 Eh
Sum of electronic and zero-point Energies -1473.032311 Eh
Sum of electronic and thermal Energies -1473.008744 Eh
Sum of electronic and thermal Enthalpies -1473.007800 Eh
Sum of electronic and thermal Free Energies -1473.085980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4313 2.7788 1.2716 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6654 -165.0857 -152.7120 16.7988 -1.9305 -1.6083

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