GENERAL INFO

Title: 000273915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26ClN3
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: -1324.56832031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6952 2.6071 -1.5513 6.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9665 -140.5472 -138.2165 -13.6654 0.2541 2.1612

JOB |

Energies

Energy Value Units
SCF Done: -1324.56831936 Eh
Zero-point correction 0.405958 Eh
Thermal correction to Energy 0.429660 Eh
Thermal correction to Enthalpy 0.430605 Eh
Thermal correction to Gibbs Free Energy 0.349853 Eh
Sum of electronic and zero-point Energies -1324.162362 Eh
Sum of electronic and thermal Energies -1324.138659 Eh
Sum of electronic and thermal Enthalpies -1324.137715 Eh
Sum of electronic and thermal Free Energies -1324.218466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7789 1.7018 -2.3114 6.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8122 -136.4644 -140.0126 -8.1157 5.5532 2.4795

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