GENERAL INFO

Title: 000055741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 1 N 3 O 2
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: -1397.48682706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0984 0.6312 2.9676 3.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6680 -140.9289 -148.9329 -0.7385 11.5835 8.1556

JOB |

Energies

Energy Value Units
SCF Done: -1397.48683481 Eh
Zero-point correction 0.382763 Eh
Thermal correction to Energy 0.405494 Eh
Thermal correction to Enthalpy 0.406438 Eh
Thermal correction to Gibbs Free Energy 0.325202 Eh
Sum of electronic and zero-point Energies -1397.104072 Eh
Sum of electronic and thermal Energies -1397.081341 Eh
Sum of electronic and thermal Enthalpies -1397.080397 Eh
Sum of electronic and thermal Free Energies -1397.161633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9710 -2.3841 -2.0102 3.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5790 -153.4285 -135.6676 11.0640 5.5516 0.6140

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