GENERAL INFO

Title: 000059381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 Cl 1 N 3 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: -1402.07466328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 1.0315 -2.0393 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0820 -142.9015 -152.9094 -6.9268 -2.2076 8.6086

JOB |

Energies

Energy Value Units
SCF Done: -1402.07453665 Eh
Zero-point correction 0.451970 Eh
Thermal correction to Energy 0.478224 Eh
Thermal correction to Enthalpy 0.479168 Eh
Thermal correction to Gibbs Free Energy 0.391624 Eh
Sum of electronic and zero-point Energies -1401.622567 Eh
Sum of electronic and thermal Energies -1401.596313 Eh
Sum of electronic and thermal Enthalpies -1401.595368 Eh
Sum of electronic and thermal Free Energies -1401.682912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 -0.7470 2.1129 2.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0139 -140.1395 -154.8347 7.6111 0.4265 7.0874

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