GENERAL INFO

Title: 000212206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2N2O2
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: -1724.31366105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1808 -1.8118 -0.1622 1.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1075 -139.7685 -136.6535 -3.1416 -11.3002 -1.8966

JOB |

Energies

Energy Value Units
SCF Done: -1724.31372289 Eh
Zero-point correction 0.318814 Eh
Thermal correction to Energy 0.341920 Eh
Thermal correction to Enthalpy 0.342864 Eh
Thermal correction to Gibbs Free Energy 0.262094 Eh
Sum of electronic and zero-point Energies -1723.994909 Eh
Sum of electronic and thermal Energies -1723.971803 Eh
Sum of electronic and thermal Enthalpies -1723.970859 Eh
Sum of electronic and thermal Free Energies -1724.051629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 -1.7851 -0.3291 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3666 -140.0825 -136.1934 5.8306 -9.5666 1.4381

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