GENERAL INFO

Title: 000033689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 2 N 1 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: -1595.09366705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2559 -1.0461 0.5140 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3991 -139.2462 -123.0799 -3.4681 2.5439 0.1295

JOB |

Energies

Energy Value Units
SCF Done: -1595.09364838 Eh
Zero-point correction 0.324409 Eh
Thermal correction to Energy 0.344847 Eh
Thermal correction to Enthalpy 0.345791 Eh
Thermal correction to Gibbs Free Energy 0.270936 Eh
Sum of electronic and zero-point Energies -1594.769240 Eh
Sum of electronic and thermal Energies -1594.748801 Eh
Sum of electronic and thermal Enthalpies -1594.747857 Eh
Sum of electronic and thermal Free Energies -1594.822713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2817 1.0384 0.4060 2.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8644 -139.3748 -123.2981 -3.8571 -2.3666 0.5372

Report data Creative Commons License
This HTML file Creative Commons License