GENERAL INFO

Title: 000043082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1443.71726982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9828 1.1127 0.8814 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9829 -165.5733 -151.3865 -3.2221 -4.7524 -6.6923

JOB |

Energies

Energy Value Units
SCF Done: -1443.71719751 Eh
Zero-point correction 0.447012 Eh
Thermal correction to Energy 0.470604 Eh
Thermal correction to Enthalpy 0.471548 Eh
Thermal correction to Gibbs Free Energy 0.390765 Eh
Sum of electronic and zero-point Energies -1443.270186 Eh
Sum of electronic and thermal Energies -1443.246593 Eh
Sum of electronic and thermal Enthalpies -1443.245649 Eh
Sum of electronic and thermal Free Energies -1443.326433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1415 -0.9689 0.8597 1.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3335 -164.0678 -151.0830 -5.3416 5.6025 5.0930

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