GENERAL INFO

Title: 000222939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28ClN3
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: -1516.02933994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1845 1.3330 -4.0741 7.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1865 -161.0056 -166.5461 -9.1469 8.8018 -1.2518

JOB |

Energies

Energy Value Units
SCF Done: -1516.02923794 Eh
Zero-point correction 0.458800 Eh
Thermal correction to Energy 0.485255 Eh
Thermal correction to Enthalpy 0.486199 Eh
Thermal correction to Gibbs Free Energy 0.397650 Eh
Sum of electronic and zero-point Energies -1515.570437 Eh
Sum of electronic and thermal Energies -1515.543983 Eh
Sum of electronic and thermal Enthalpies -1515.543039 Eh
Sum of electronic and thermal Free Energies -1515.631588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4542 3.2284 -2.1280 7.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2844 -163.6497 -164.2136 -13.9265 0.2009 -2.4781

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