GENERAL INFO

Title: 000224957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32ClNO
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: -1331.96038609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9960 -2.0509 -0.9391 2.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4692 -131.6860 -145.5936 7.5538 3.9919 0.7972

JOB |

Energies

Energy Value Units
SCF Done: -1331.96025204 Eh
Zero-point correction 0.469572 Eh
Thermal correction to Energy 0.496701 Eh
Thermal correction to Enthalpy 0.497645 Eh
Thermal correction to Gibbs Free Energy 0.405922 Eh
Sum of electronic and zero-point Energies -1331.490680 Eh
Sum of electronic and thermal Energies -1331.463551 Eh
Sum of electronic and thermal Enthalpies -1331.462607 Eh
Sum of electronic and thermal Free Energies -1331.554330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 -1.3452 -0.6023 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5424 -141.7903 -143.7081 7.8347 2.1826 -1.8269

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