GENERAL INFO

Title: 000212289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125465
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: -1724.31215132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1913 -2.8046 -0.9785 2.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4095 -137.4497 -138.2358 3.3253 -8.7114 -1.2280

JOB |

Energies

Energy Value Units
SCF Done: -1724.31205564 Eh
Zero-point correction 0.318986 Eh
Thermal correction to Energy 0.341295 Eh
Thermal correction to Enthalpy 0.342239 Eh
Thermal correction to Gibbs Free Energy 0.263682 Eh
Sum of electronic and zero-point Energies -1723.993070 Eh
Sum of electronic and thermal Energies -1723.970761 Eh
Sum of electronic and thermal Enthalpies -1723.969817 Eh
Sum of electronic and thermal Free Energies -1724.048374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1297 -2.1597 2.0443 2.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6439 -139.7184 -136.6702 -6.4447 -6.9579 0.8845

Report data Creative Commons License
This HTML file Creative Commons License