GENERAL INFO

Title: 000038238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.88281484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7754 -0.7635 -1.5921 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9854 -133.2594 -172.7479 5.7146 -14.3273 -0.5840

JOB |

Energies

Energy Value Units
SCF Done: -1491.88279501 Eh
Zero-point correction 0.330285 Eh
Thermal correction to Energy 0.351695 Eh
Thermal correction to Enthalpy 0.352639 Eh
Thermal correction to Gibbs Free Energy 0.277264 Eh
Sum of electronic and zero-point Energies -1491.552510 Eh
Sum of electronic and thermal Energies -1491.531100 Eh
Sum of electronic and thermal Enthalpies -1491.530156 Eh
Sum of electronic and thermal Free Energies -1491.605531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0538 -0.1607 1.2134 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5019 -136.3395 -168.7586 -10.2341 -16.3818 -2.7805

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