GENERAL INFO

Title: 000223298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24ClN3O
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: -1398.49509638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6466 -4.5560 2.6620 7.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0088 -146.5165 -143.4069 -6.2588 2.2870 1.0210

JOB |

Energies

Energy Value Units
SCF Done: -1398.49496322 Eh
Zero-point correction 0.390597 Eh
Thermal correction to Energy 0.412043 Eh
Thermal correction to Enthalpy 0.412987 Eh
Thermal correction to Gibbs Free Energy 0.338082 Eh
Sum of electronic and zero-point Energies -1398.104366 Eh
Sum of electronic and thermal Energies -1398.082920 Eh
Sum of electronic and thermal Enthalpies -1398.081976 Eh
Sum of electronic and thermal Free Energies -1398.156882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8642 4.0119 -3.1102 7.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0124 -146.5369 -143.9150 10.0299 -0.6220 0.8606

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