GENERAL INFO

Title: 000200961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 Cl 2 N 1 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: -1712.84211977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3656 -1.3766 -1.0987 3.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0113 -154.1020 -145.7269 9.3710 6.5759 -8.5848

JOB |

Energies

Energy Value Units
SCF Done: -1712.84214304 Eh
Zero-point correction 0.404899 Eh
Thermal correction to Energy 0.430269 Eh
Thermal correction to Enthalpy 0.431213 Eh
Thermal correction to Gibbs Free Energy 0.346807 Eh
Sum of electronic and zero-point Energies -1712.437244 Eh
Sum of electronic and thermal Energies -1712.411874 Eh
Sum of electronic and thermal Enthalpies -1712.410930 Eh
Sum of electronic and thermal Free Energies -1712.495336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2158 -2.7938 1.3118 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1860 -141.9077 -145.6313 7.0934 -9.0925 3.6932

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