GENERAL INFO

Title: 000036387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1569.46799033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7096 1.6389 3.2548 5.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7164 -107.1876 -116.3528 3.3518 -1.6297 -4.4775

JOB |

Energies

Energy Value Units
SCF Done: -1569.46793942 Eh
Zero-point correction 0.239103 Eh
Thermal correction to Energy 0.256566 Eh
Thermal correction to Enthalpy 0.257511 Eh
Thermal correction to Gibbs Free Energy 0.190543 Eh
Sum of electronic and zero-point Energies -1569.228836 Eh
Sum of electronic and thermal Energies -1569.211373 Eh
Sum of electronic and thermal Enthalpies -1569.210429 Eh
Sum of electronic and thermal Free Energies -1569.277396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4306 -1.4148 1.9894 5.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6221 -108.3713 -113.0397 0.4017 3.6052 5.4116

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