GENERAL INFO

Title: 000216580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24ClNO
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: -1441.33267099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5770 -0.5486 0.5623 4.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2513 -144.3102 -154.1399 -5.0573 -0.8003 -2.6236

JOB |

Energies

Energy Value Units
SCF Done: -1441.33264886 Eh
Zero-point correction 0.404136 Eh
Thermal correction to Energy 0.426366 Eh
Thermal correction to Enthalpy 0.427310 Eh
Thermal correction to Gibbs Free Energy 0.350876 Eh
Sum of electronic and zero-point Energies -1440.928513 Eh
Sum of electronic and thermal Energies -1440.906283 Eh
Sum of electronic and thermal Enthalpies -1440.905339 Eh
Sum of electronic and thermal Free Energies -1440.981772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5474 0.8331 0.4439 4.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7824 -144.6354 -154.3560 -5.5311 0.9966 2.5516

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