GENERAL INFO

Title: 000214720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClN2O
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: -1381.28418803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 0.4943 1.8003 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4158 -141.7250 -142.7920 -6.5464 5.9954 0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1381.28420267 Eh
Zero-point correction 0.377930 Eh
Thermal correction to Energy 0.401059 Eh
Thermal correction to Enthalpy 0.402003 Eh
Thermal correction to Gibbs Free Energy 0.321447 Eh
Sum of electronic and zero-point Energies -1380.906273 Eh
Sum of electronic and thermal Energies -1380.883144 Eh
Sum of electronic and thermal Enthalpies -1380.882200 Eh
Sum of electronic and thermal Free Energies -1380.962756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3274 0.4142 1.8725 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6345 -139.8380 -143.4696 -8.7255 5.3663 -0.2424

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