GENERAL INFO

Title: 000058627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1322.38515433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 -1.6934 0.5234 1.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8517 -136.9084 -134.9669 -1.9150 2.8922 -0.6046

JOB |

Energies

Energy Value Units
SCF Done: -1322.38514167 Eh
Zero-point correction 0.378998 Eh
Thermal correction to Energy 0.400297 Eh
Thermal correction to Enthalpy 0.401241 Eh
Thermal correction to Gibbs Free Energy 0.325819 Eh
Sum of electronic and zero-point Energies -1322.006144 Eh
Sum of electronic and thermal Energies -1321.984845 Eh
Sum of electronic and thermal Enthalpies -1321.983901 Eh
Sum of electronic and thermal Free Energies -1322.059322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1264 1.6859 0.5487 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7874 -137.3707 -135.0598 -2.1863 -2.5730 0.4560

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