GENERAL INFO

Title: 000224727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28ClN3
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: -1363.79902855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2607 -3.0350 -2.8958 7.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3565 -137.3618 -147.8407 11.4299 1.0614 -5.8814

JOB |

Energies

Energy Value Units
SCF Done: -1363.79893926 Eh
Zero-point correction 0.433267 Eh
Thermal correction to Energy 0.458346 Eh
Thermal correction to Enthalpy 0.459290 Eh
Thermal correction to Gibbs Free Energy 0.374719 Eh
Sum of electronic and zero-point Energies -1363.365672 Eh
Sum of electronic and thermal Energies -1363.340593 Eh
Sum of electronic and thermal Enthalpies -1363.339649 Eh
Sum of electronic and thermal Free Energies -1363.424221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3947 -1.8507 3.5317 7.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8838 -135.5934 -149.4004 -11.4311 3.9472 0.0476

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