GENERAL INFO

Title: 000175532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1494.66579141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1458 -1.2057 2.7954 5.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6513 -141.6426 -127.2189 -9.1729 -9.0664 -13.7996

JOB |

Energies

Energy Value Units
SCF Done: -1494.66578771 Eh
Zero-point correction 0.388246 Eh
Thermal correction to Energy 0.411867 Eh
Thermal correction to Enthalpy 0.412812 Eh
Thermal correction to Gibbs Free Energy 0.334380 Eh
Sum of electronic and zero-point Energies -1494.277542 Eh
Sum of electronic and thermal Energies -1494.253920 Eh
Sum of electronic and thermal Enthalpies -1494.252976 Eh
Sum of electronic and thermal Free Energies -1494.331408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8609 2.9564 0.5137 5.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5675 -118.8392 -150.8237 0.7467 9.4134 0.0024

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