GENERAL INFO

Title: 000180569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106665
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: -1491.17839698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5450 0.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5300 -118.7061 -92.7865 -0.0421 -0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1491.17839567 Eh
Zero-point correction 0.194488 Eh
Thermal correction to Energy 0.210319 Eh
Thermal correction to Enthalpy 0.211263 Eh
Thermal correction to Gibbs Free Energy 0.151014 Eh
Sum of electronic and zero-point Energies -1490.983908 Eh
Sum of electronic and thermal Energies -1490.968077 Eh
Sum of electronic and thermal Enthalpies -1490.967133 Eh
Sum of electronic and thermal Free Energies -1491.027382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5454 0.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2023 -109.0316 -92.9671 15.0767 0.0008 -0.0002

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