GENERAL INFO

Title: 000064291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1398.74298477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7585 0.8179 0.4776 4.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2658 -150.6298 -137.5513 0.2446 0.3401 -2.4610

JOB |

Energies

Energy Value Units
SCF Done: -1398.74305871 Eh
Zero-point correction 0.404630 Eh
Thermal correction to Energy 0.426854 Eh
Thermal correction to Enthalpy 0.427798 Eh
Thermal correction to Gibbs Free Energy 0.353226 Eh
Sum of electronic and zero-point Energies -1398.338429 Eh
Sum of electronic and thermal Energies -1398.316205 Eh
Sum of electronic and thermal Enthalpies -1398.315261 Eh
Sum of electronic and thermal Free Energies -1398.389832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7883 0.6000 -0.4994 4.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0652 -150.7249 -137.4122 -1.3536 0.0790 1.9815

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