GENERAL INFO

Title: 000234604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl3N4
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: -2022.66159285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2400 -1.8170 3.6814 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7970 -119.7091 -121.1512 7.0533 -9.5186 -6.2282

JOB |

Energies

Energy Value Units
SCF Done: -2022.66156481 Eh
Zero-point correction 0.187214 Eh
Thermal correction to Energy 0.203938 Eh
Thermal correction to Enthalpy 0.204882 Eh
Thermal correction to Gibbs Free Energy 0.139412 Eh
Sum of electronic and zero-point Energies -2022.474351 Eh
Sum of electronic and thermal Energies -2022.457627 Eh
Sum of electronic and thermal Enthalpies -2022.456683 Eh
Sum of electronic and thermal Free Energies -2022.522153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1910 -4.0899 -0.3885 4.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3077 -113.8537 -124.9921 12.4933 6.2438 3.3446

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