GENERAL INFO

Title: 000241321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl4N4O
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: -2710.54162719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.2136 -0.0256 4.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7367 -159.0976 -170.6114 0.0002 0.0002 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -2710.54162724 Eh
Zero-point correction 0.222950 Eh
Thermal correction to Energy 0.245035 Eh
Thermal correction to Enthalpy 0.245979 Eh
Thermal correction to Gibbs Free Energy 0.168313 Eh
Sum of electronic and zero-point Energies -2710.318677 Eh
Sum of electronic and thermal Energies -2710.296592 Eh
Sum of electronic and thermal Enthalpies -2710.295648 Eh
Sum of electronic and thermal Free Energies -2710.373314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2136 -0.0048 4.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7366 -160.0692 -170.6119 0.0000 -0.0016 -0.0105

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