GENERAL INFO

Title: 000108960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1491.17900022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8238 -3.4989 -6.1270 7.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0447 -96.4939 -98.0140 12.2821 -5.9133 -0.6461

JOB |

Energies

Energy Value Units
SCF Done: -1491.17890810 Eh
Zero-point correction 0.198723 Eh
Thermal correction to Energy 0.213623 Eh
Thermal correction to Enthalpy 0.214567 Eh
Thermal correction to Gibbs Free Energy 0.153298 Eh
Sum of electronic and zero-point Energies -1490.980185 Eh
Sum of electronic and thermal Energies -1490.965285 Eh
Sum of electronic and thermal Enthalpies -1490.964341 Eh
Sum of electronic and thermal Free Energies -1491.025610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0307 5.1164 4.8187 7.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6348 -95.3516 -97.1949 -10.0358 9.4844 0.4325

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