GENERAL INFO

Title: 000029300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 Cl 1 N 3
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: -1362.61129546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9851 -5.8066 -1.1694 6.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0869 -144.1832 -141.8593 -5.3039 2.4508 4.4903

JOB |

Energies

Energy Value Units
SCF Done: -1362.61131355 Eh
Zero-point correction 0.415124 Eh
Thermal correction to Energy 0.437686 Eh
Thermal correction to Enthalpy 0.438630 Eh
Thermal correction to Gibbs Free Energy 0.361612 Eh
Sum of electronic and zero-point Energies -1362.196190 Eh
Sum of electronic and thermal Energies -1362.173628 Eh
Sum of electronic and thermal Enthalpies -1362.172683 Eh
Sum of electronic and thermal Free Energies -1362.249701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0481 4.2743 -1.1888 6.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6752 -140.8394 -141.8399 -0.6705 -4.7225 -2.1874

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