GENERAL INFO

Title: 000284854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17ClN2O3
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: -1566.09260040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8509 3.8943 0.8061 4.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6607 -151.7552 -158.2599 16.0616 0.5119 4.8647

JOB |

Energies

Energy Value Units
SCF Done: -1566.09254317 Eh
Zero-point correction 0.325751 Eh
Thermal correction to Energy 0.348503 Eh
Thermal correction to Enthalpy 0.349447 Eh
Thermal correction to Gibbs Free Energy 0.271887 Eh
Sum of electronic and zero-point Energies -1565.766793 Eh
Sum of electronic and thermal Energies -1565.744040 Eh
Sum of electronic and thermal Enthalpies -1565.743096 Eh
Sum of electronic and thermal Free Energies -1565.820656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2642 4.2555 0.8411 4.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1906 -146.2638 -158.4655 13.3155 -0.7817 6.2596

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