GENERAL INFO

Title: 000088912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 1
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: -1649.21149726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8257 0.7403 2.1835 2.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8602 -128.1945 -138.5422 -15.8525 -0.1723 -3.6439

JOB |

Energies

Energy Value Units
SCF Done: -1649.21147937 Eh
Zero-point correction 0.318190 Eh
Thermal correction to Energy 0.339471 Eh
Thermal correction to Enthalpy 0.340415 Eh
Thermal correction to Gibbs Free Energy 0.263226 Eh
Sum of electronic and zero-point Energies -1648.893289 Eh
Sum of electronic and thermal Energies -1648.872008 Eh
Sum of electronic and thermal Enthalpies -1648.871064 Eh
Sum of electronic and thermal Free Energies -1648.948253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 1.5484 -2.2237 2.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0935 -136.1508 -133.3264 15.2595 3.7448 9.0538

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