GENERAL INFO

Title: 000273991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl4N4O2
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: -2899.72164969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0013 -0.4427 0.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5467 -195.5891 -178.2214 0.0161 -0.0016 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -2899.72164967 Eh
Zero-point correction 0.239677 Eh
Thermal correction to Energy 0.264761 Eh
Thermal correction to Enthalpy 0.265705 Eh
Thermal correction to Gibbs Free Energy 0.179252 Eh
Sum of electronic and zero-point Energies -2899.481972 Eh
Sum of electronic and thermal Energies -2899.456889 Eh
Sum of electronic and thermal Enthalpies -2899.455945 Eh
Sum of electronic and thermal Free Energies -2899.542397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 -0.4427 0.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5467 -195.5890 -178.3901 0.0217 0.0000 -0.0593

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