GENERAL INFO

Title: 000027327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18619
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: -1877.96742359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3538 -1.5499 2.3691 3.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1457 -153.6993 -157.2651 3.8149 8.2758 -0.4962

JOB |

Energies

Energy Value Units
SCF Done: -1877.96738138 Eh
Zero-point correction 0.378982 Eh
Thermal correction to Energy 0.404164 Eh
Thermal correction to Enthalpy 0.405108 Eh
Thermal correction to Gibbs Free Energy 0.320768 Eh
Sum of electronic and zero-point Energies -1877.588399 Eh
Sum of electronic and thermal Energies -1877.563218 Eh
Sum of electronic and thermal Enthalpies -1877.562273 Eh
Sum of electronic and thermal Free Energies -1877.646613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3314 -1.9789 -2.0512 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2235 -153.9027 -157.2089 -1.5073 7.1708 0.0100

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