GENERAL INFO

Title: 000225016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134960
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: -1331.95920402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 2.1815 -1.4234 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2658 -146.0996 -144.6324 -1.3993 -5.3270 -2.6348

JOB |

Energies

Energy Value Units
SCF Done: -1331.95910618 Eh
Zero-point correction 0.469816 Eh
Thermal correction to Energy 0.495601 Eh
Thermal correction to Enthalpy 0.496545 Eh
Thermal correction to Gibbs Free Energy 0.411422 Eh
Sum of electronic and zero-point Energies -1331.489290 Eh
Sum of electronic and thermal Energies -1331.463506 Eh
Sum of electronic and thermal Enthalpies -1331.462561 Eh
Sum of electronic and thermal Free Energies -1331.547684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0111 1.6929 1.9525 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8071 -143.5652 -147.0415 5.0558 -1.9767 2.7027

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