GENERAL INFO

Title: 000127317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1435.65757262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3219 3.8314 -0.4120 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6572 -154.0780 -144.7192 -12.8436 5.6343 -0.4148

JOB |

Energies

Energy Value Units
SCF Done: -1435.65754613 Eh
Zero-point correction 0.391060 Eh
Thermal correction to Energy 0.412859 Eh
Thermal correction to Enthalpy 0.413803 Eh
Thermal correction to Gibbs Free Energy 0.339147 Eh
Sum of electronic and zero-point Energies -1435.266486 Eh
Sum of electronic and thermal Energies -1435.244687 Eh
Sum of electronic and thermal Enthalpies -1435.243743 Eh
Sum of electronic and thermal Free Energies -1435.318400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0864 3.9252 0.1078 4.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9201 -156.9613 -144.9527 11.2052 4.4660 0.4891

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