GENERAL INFO

Title: 000254258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN3O
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: -1358.07150853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8073 3.6270 0.3750 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9665 -117.5180 -137.4010 -26.9606 -0.5921 5.7836

JOB |

Energies

Energy Value Units
SCF Done: -1358.07148947 Eh
Zero-point correction 0.337692 Eh
Thermal correction to Energy 0.360010 Eh
Thermal correction to Enthalpy 0.360954 Eh
Thermal correction to Gibbs Free Energy 0.282635 Eh
Sum of electronic and zero-point Energies -1357.733797 Eh
Sum of electronic and thermal Energies -1357.711479 Eh
Sum of electronic and thermal Enthalpies -1357.710535 Eh
Sum of electronic and thermal Free Energies -1357.788854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 3.6023 -0.6070 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0068 -116.6124 -137.0065 25.8046 -2.1007 -5.6913

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