GENERAL INFO

Title: 000250030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl3N4O
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: -2135.81600410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4086 3.9640 0.1684 5.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8756 -125.2219 -138.3643 18.9292 0.6163 0.5448

JOB |

Energies

Energy Value Units
SCF Done: -2135.81600719 Eh
Zero-point correction 0.194941 Eh
Thermal correction to Energy 0.213705 Eh
Thermal correction to Enthalpy 0.214650 Eh
Thermal correction to Gibbs Free Energy 0.144746 Eh
Sum of electronic and zero-point Energies -2135.621067 Eh
Sum of electronic and thermal Energies -2135.602302 Eh
Sum of electronic and thermal Enthalpies -2135.601358 Eh
Sum of electronic and thermal Free Energies -2135.671261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9724 -4.3039 -0.0771 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1692 -121.4583 -138.3784 -11.7357 -0.6034 0.4141

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