GENERAL INFO

Title: 000052376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 2 N 1 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: -1670.26620352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5620 3.1933 -0.7077 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5763 -123.2295 -130.9240 13.0466 4.9032 -3.3513

JOB |

Energies

Energy Value Units
SCF Done: -1670.26603025 Eh
Zero-point correction 0.326824 Eh
Thermal correction to Energy 0.348450 Eh
Thermal correction to Enthalpy 0.349394 Eh
Thermal correction to Gibbs Free Energy 0.271637 Eh
Sum of electronic and zero-point Energies -1669.939206 Eh
Sum of electronic and thermal Energies -1669.917580 Eh
Sum of electronic and thermal Enthalpies -1669.916636 Eh
Sum of electronic and thermal Free Energies -1669.994393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7543 3.0706 -0.4925 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6047 -119.3885 -131.1780 9.8525 5.8215 -2.0219

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