GENERAL INFO

Title: 000224517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3
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: -938.912693604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6358 1.8258 -0.3990 8.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5123 -130.2008 -135.1240 -1.1964 0.3177 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -938.912696550 Eh
Zero-point correction 0.384395 Eh
Thermal correction to Energy 0.405878 Eh
Thermal correction to Enthalpy 0.406822 Eh
Thermal correction to Gibbs Free Energy 0.331524 Eh
Sum of electronic and zero-point Energies -938.528302 Eh
Sum of electronic and thermal Energies -938.506818 Eh
Sum of electronic and thermal Enthalpies -938.505874 Eh
Sum of electronic and thermal Free Energies -938.581172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6589 1.7011 -0.4435 8.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5313 -130.2467 -135.0967 -1.5971 0.4687 -0.3336

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