GENERAL INFO

Title: 000195335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 1 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: -1517.56013450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7795 1.5985 0.2180 6.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6181 -155.7807 -159.0661 -4.5870 9.0802 4.7093

JOB |

Energies

Energy Value Units
SCF Done: -1517.55996095 Eh
Zero-point correction 0.428889 Eh
Thermal correction to Energy 0.452878 Eh
Thermal correction to Enthalpy 0.453822 Eh
Thermal correction to Gibbs Free Energy 0.376371 Eh
Sum of electronic and zero-point Energies -1517.131072 Eh
Sum of electronic and thermal Energies -1517.107083 Eh
Sum of electronic and thermal Enthalpies -1517.106138 Eh
Sum of electronic and thermal Free Energies -1517.183590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6519 -1.9833 0.3534 6.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1804 -158.5331 -157.6982 -9.5236 -8.7148 -5.8945

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