GENERAL INFO

Title: 000170611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Cl 1 N 2 O 1
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: -1384.83099140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8012 0.8070 2.1462 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7154 -150.8870 -142.5057 8.3412 4.3114 6.0204

JOB |

Energies

Energy Value Units
SCF Done: -1384.83103221 Eh
Zero-point correction 0.443789 Eh
Thermal correction to Energy 0.468661 Eh
Thermal correction to Enthalpy 0.469605 Eh
Thermal correction to Gibbs Free Energy 0.386363 Eh
Sum of electronic and zero-point Energies -1384.387243 Eh
Sum of electronic and thermal Energies -1384.362372 Eh
Sum of electronic and thermal Enthalpies -1384.361428 Eh
Sum of electronic and thermal Free Energies -1384.444669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8333 0.7329 -2.1605 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0980 -150.1856 -142.1347 -7.3764 3.7635 -6.3837

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