GENERAL INFO

Title: 000149159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -1485.18618652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7538 0.0000 0.0012 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3790 -115.2031 -89.9189 -0.0006 0.0003 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1485.18618652 Eh
Zero-point correction 0.085469 Eh
Thermal correction to Energy 0.096810 Eh
Thermal correction to Enthalpy 0.097754 Eh
Thermal correction to Gibbs Free Energy 0.046386 Eh
Sum of electronic and zero-point Energies -1485.100717 Eh
Sum of electronic and thermal Energies -1485.089377 Eh
Sum of electronic and thermal Enthalpies -1485.088432 Eh
Sum of electronic and thermal Free Energies -1485.139801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7538 0.0000 -0.0012 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3633 -115.2031 -89.9189 0.0004 -0.0009 -0.0013

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