GENERAL INFO

Title: 000208832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1724.31112450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3013 -0.0654 3.3208 4.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3959 -133.1408 -134.8118 -3.8881 1.4666 -1.8757

JOB |

Energies

Energy Value Units
SCF Done: -1724.31111970 Eh
Zero-point correction 0.320351 Eh
Thermal correction to Energy 0.342867 Eh
Thermal correction to Enthalpy 0.343812 Eh
Thermal correction to Gibbs Free Energy 0.265530 Eh
Sum of electronic and zero-point Energies -1723.990768 Eh
Sum of electronic and thermal Energies -1723.968252 Eh
Sum of electronic and thermal Enthalpies -1723.967308 Eh
Sum of electronic and thermal Free Energies -1724.045590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4245 1.2932 -2.9208 4.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6567 -135.1615 -132.8521 2.5588 1.6233 2.6500

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