GENERAL INFO

Title: 000128592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 N 2 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: -1721.96827392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 3.8576 2.4894 4.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2517 -107.5832 -132.7088 8.4128 -1.9258 -4.7225

JOB |

Energies

Energy Value Units
SCF Done: -1721.96827117 Eh
Zero-point correction 0.276249 Eh
Thermal correction to Energy 0.297666 Eh
Thermal correction to Enthalpy 0.298611 Eh
Thermal correction to Gibbs Free Energy 0.223423 Eh
Sum of electronic and zero-point Energies -1721.692022 Eh
Sum of electronic and thermal Energies -1721.670605 Eh
Sum of electronic and thermal Enthalpies -1721.669661 Eh
Sum of electronic and thermal Free Energies -1721.744848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 3.8305 -2.5311 4.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6274 -107.3885 -133.5186 -10.0901 -1.0517 4.8198

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