GENERAL INFO

Title: 000235562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H4Cl2N2O6
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: -2015.16899834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0011 -1.4844 1.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0386 -149.9780 -152.4670 -39.7945 0.0202 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -2015.16898417 Eh
Zero-point correction 0.157163 Eh
Thermal correction to Energy 0.177049 Eh
Thermal correction to Enthalpy 0.177993 Eh
Thermal correction to Gibbs Free Energy 0.106661 Eh
Sum of electronic and zero-point Energies -2015.011821 Eh
Sum of electronic and thermal Energies -2014.991935 Eh
Sum of electronic and thermal Enthalpies -2014.990991 Eh
Sum of electronic and thermal Free Energies -2015.062323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0006 1.4850 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8194 -158.1958 -152.2907 39.6748 0.0035 -0.0016

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