GENERAL INFO

Title: 000028059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 2 N 2 O 3
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: -1877.97048586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6747 -0.7156 0.9223 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7816 -155.6055 -152.4471 -12.7952 0.1844 -0.4730

JOB |

Energies

Energy Value Units
SCF Done: -1877.97037621 Eh
Zero-point correction 0.379385 Eh
Thermal correction to Energy 0.405327 Eh
Thermal correction to Enthalpy 0.406272 Eh
Thermal correction to Gibbs Free Energy 0.319552 Eh
Sum of electronic and zero-point Energies -1877.590992 Eh
Sum of electronic and thermal Energies -1877.565049 Eh
Sum of electronic and thermal Enthalpies -1877.564105 Eh
Sum of electronic and thermal Free Energies -1877.650824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6410 0.4409 -1.1313 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9836 -156.1268 -152.5468 10.9090 -2.9035 0.8436

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