GENERAL INFO

Title: 000131238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1607.43890660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4321 0.7643 -3.2516 7.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5709 -123.3253 -117.6849 -8.8867 -5.7187 5.5329

JOB |

Energies

Energy Value Units
SCF Done: -1607.43880603 Eh
Zero-point correction 0.243213 Eh
Thermal correction to Energy 0.260825 Eh
Thermal correction to Enthalpy 0.261770 Eh
Thermal correction to Gibbs Free Energy 0.196137 Eh
Sum of electronic and zero-point Energies -1607.195593 Eh
Sum of electronic and thermal Energies -1607.177981 Eh
Sum of electronic and thermal Enthalpies -1607.177036 Eh
Sum of electronic and thermal Free Energies -1607.242669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7749 1.1681 2.2933 7.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7020 -124.8826 -116.5810 5.0652 -9.8733 -2.9346

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