GENERAL INFO

Title: 000269849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClN2O
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: -1382.45422938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3228 -3.1557 0.4089 8.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7427 -140.3130 -144.7436 0.5621 0.3898 6.4657

JOB |

Energies

Energy Value Units
SCF Done: -1382.45422789 Eh
Zero-point correction 0.399801 Eh
Thermal correction to Energy 0.422856 Eh
Thermal correction to Enthalpy 0.423800 Eh
Thermal correction to Gibbs Free Energy 0.345182 Eh
Sum of electronic and zero-point Energies -1382.054427 Eh
Sum of electronic and thermal Energies -1382.031372 Eh
Sum of electronic and thermal Enthalpies -1382.030428 Eh
Sum of electronic and thermal Free Energies -1382.109046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4626 2.7623 0.3648 8.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1492 -139.4419 -145.6625 2.2637 -0.0669 -6.1579

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