GENERAL INFO

Title: 000206017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2O
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: -1226.66296891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 -0.4108 -0.4301 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7790 -109.6803 -123.6621 10.2643 -3.2647 1.8445

JOB |

Energies

Energy Value Units
SCF Done: -1226.66295967 Eh
Zero-point correction 0.308668 Eh
Thermal correction to Energy 0.328627 Eh
Thermal correction to Enthalpy 0.329571 Eh
Thermal correction to Gibbs Free Energy 0.258911 Eh
Sum of electronic and zero-point Energies -1226.354292 Eh
Sum of electronic and thermal Energies -1226.334332 Eh
Sum of electronic and thermal Enthalpies -1226.333388 Eh
Sum of electronic and thermal Free Energies -1226.404049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3175 -0.4457 -0.3732 1.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2707 -109.7069 -124.0533 10.5788 -4.3872 1.3464

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