GENERAL INFO

Title: 000261930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Cl2N2O2
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: -1568.51539229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3404 -1.8511 2.4739 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5571 -115.7280 -115.6192 2.1294 -1.7428 -1.3482

JOB |

Energies

Energy Value Units
SCF Done: -1568.51534929 Eh
Zero-point correction 0.230668 Eh
Thermal correction to Energy 0.249117 Eh
Thermal correction to Enthalpy 0.250061 Eh
Thermal correction to Gibbs Free Energy 0.180199 Eh
Sum of electronic and zero-point Energies -1568.284682 Eh
Sum of electronic and thermal Energies -1568.266233 Eh
Sum of electronic and thermal Enthalpies -1568.265288 Eh
Sum of electronic and thermal Free Energies -1568.335150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3235 -2.1308 -2.2473 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9505 -115.1344 -115.9338 -0.8700 -0.8370 1.4864

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