GENERAL INFO

Title: 000289778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30ClN3
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: -1403.04545793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6261 -6.8470 -0.1018 7.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5867 -160.2417 -155.6343 -38.0647 -0.5238 -0.2311

JOB |

Energies

Energy Value Units
SCF Done: -1403.04545150 Eh
Zero-point correction 0.461226 Eh
Thermal correction to Energy 0.487947 Eh
Thermal correction to Enthalpy 0.488891 Eh
Thermal correction to Gibbs Free Energy 0.399725 Eh
Sum of electronic and zero-point Energies -1402.584226 Eh
Sum of electronic and thermal Energies -1402.557505 Eh
Sum of electronic and thermal Enthalpies -1402.556561 Eh
Sum of electronic and thermal Free Energies -1402.645727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7672 6.7919 0.0087 7.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6435 -157.0986 -155.6286 38.2792 -0.0281 0.0448

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