GENERAL INFO

Title: 000157152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 4 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: -2488.48469474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 3.6030 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9738 -138.6006 -129.5054 16.2648 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2488.48480493 Eh
Zero-point correction 0.236628 Eh
Thermal correction to Energy 0.256404 Eh
Thermal correction to Enthalpy 0.257348 Eh
Thermal correction to Gibbs Free Energy 0.186276 Eh
Sum of electronic and zero-point Energies -2488.248177 Eh
Sum of electronic and thermal Energies -2488.228401 Eh
Sum of electronic and thermal Enthalpies -2488.227457 Eh
Sum of electronic and thermal Free Energies -2488.298529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -3.6032 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7362 -140.8377 -129.0413 -18.3434 -0.0005 -0.0003

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