GENERAL INFO

Title: 000029262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1 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: -1364.02516860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 2.2846 1.3278 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0698 -140.8730 -143.5237 -0.2165 6.1902 -0.1616

JOB |

Energies

Energy Value Units
SCF Done: -1364.02517820 Eh
Zero-point correction 0.369108 Eh
Thermal correction to Energy 0.390114 Eh
Thermal correction to Enthalpy 0.391058 Eh
Thermal correction to Gibbs Free Energy 0.317779 Eh
Sum of electronic and zero-point Energies -1363.656070 Eh
Sum of electronic and thermal Energies -1363.635064 Eh
Sum of electronic and thermal Enthalpies -1363.634120 Eh
Sum of electronic and thermal Free Energies -1363.707400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6852 2.2980 1.1978 2.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7325 -139.9895 -143.6724 -0.9892 6.0366 -0.6081

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