GENERAL INFO

Title: 000135741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1685.08540361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2168 1.5414 -0.4443 4.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3683 -123.4359 -138.2981 -1.4578 8.3480 -4.0871

JOB |

Energies

Energy Value Units
SCF Done: -1685.08549804 Eh
Zero-point correction 0.293529 Eh
Thermal correction to Energy 0.314007 Eh
Thermal correction to Enthalpy 0.314951 Eh
Thermal correction to Gibbs Free Energy 0.243640 Eh
Sum of electronic and zero-point Energies -1684.791969 Eh
Sum of electronic and thermal Energies -1684.771491 Eh
Sum of electronic and thermal Enthalpies -1684.770547 Eh
Sum of electronic and thermal Free Energies -1684.841858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8597 -1.5117 1.7810 4.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2311 -142.7506 -122.3655 -1.4615 2.3498 0.8339

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