GENERAL INFO

Title: 000297021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30ClN3O
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: -1478.20971264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5055 0.3010 -1.8010 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3296 -169.8349 -161.5779 -5.4347 22.1819 4.1920

JOB |

Energies

Energy Value Units
SCF Done: -1478.20957164 Eh
Zero-point correction 0.470031 Eh
Thermal correction to Energy 0.495634 Eh
Thermal correction to Enthalpy 0.496578 Eh
Thermal correction to Gibbs Free Energy 0.408378 Eh
Sum of electronic and zero-point Energies -1477.739541 Eh
Sum of electronic and thermal Energies -1477.713938 Eh
Sum of electronic and thermal Enthalpies -1477.712994 Eh
Sum of electronic and thermal Free Energies -1477.801194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5620 -0.1180 -1.7421 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9321 -168.2278 -160.1452 -10.7870 -21.4218 -0.8311

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