GENERAL INFO

Title: 000256752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17ClN2O
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: -1491.88646443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1433 -1.6709 -0.7625 8.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8663 -154.0056 -145.7017 15.8711 -2.7898 9.3616

JOB |

Energies

Energy Value Units
SCF Done: -1491.88652127 Eh
Zero-point correction 0.330741 Eh
Thermal correction to Energy 0.352017 Eh
Thermal correction to Enthalpy 0.352961 Eh
Thermal correction to Gibbs Free Energy 0.277735 Eh
Sum of electronic and zero-point Energies -1491.555780 Eh
Sum of electronic and thermal Energies -1491.534504 Eh
Sum of electronic and thermal Enthalpies -1491.533560 Eh
Sum of electronic and thermal Free Energies -1491.608786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2335 1.0095 -0.9402 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3943 -150.4327 -146.2614 13.9085 4.0671 -8.9892

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