GENERAL INFO

Title: 000019642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1288.47192287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9166 5.1882 -0.0695 12.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3310 -125.0269 -105.5058 18.6235 0.9053 2.2329

JOB |

Energies

Energy Value Units
SCF Done: -1288.47181321 Eh
Zero-point correction 0.384054 Eh
Thermal correction to Energy 0.404765 Eh
Thermal correction to Enthalpy 0.405709 Eh
Thermal correction to Gibbs Free Energy 0.334305 Eh
Sum of electronic and zero-point Energies -1288.087760 Eh
Sum of electronic and thermal Energies -1288.067048 Eh
Sum of electronic and thermal Enthalpies -1288.066104 Eh
Sum of electronic and thermal Free Energies -1288.137509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1178 -5.7769 1.1114 13.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6961 -120.6955 -106.8856 -21.7169 2.9550 4.9939

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