GENERAL INFO

Title: 000201742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 2 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: -1343.83722100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4927 1.8058 1.6950 18.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0598 -117.3468 -126.9177 -6.9197 -11.1491 2.3335

JOB |

Energies

Energy Value Units
SCF Done: -1343.83722187 Eh
Zero-point correction 0.401577 Eh
Thermal correction to Energy 0.424823 Eh
Thermal correction to Enthalpy 0.425767 Eh
Thermal correction to Gibbs Free Energy 0.346088 Eh
Sum of electronic and zero-point Energies -1343.435645 Eh
Sum of electronic and thermal Energies -1343.412399 Eh
Sum of electronic and thermal Enthalpies -1343.411455 Eh
Sum of electronic and thermal Free Energies -1343.491134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7202 3.0290 -0.1005 18.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4706 -116.9133 -126.5359 -15.2094 -2.9267 -3.5595

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