GENERAL INFO

Title: 000290502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl3N3
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: -1931.66742102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6800 -2.7662 -0.1738 5.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7268 -121.8126 -114.4255 -4.8407 1.4693 1.1349

JOB |

Energies

Energy Value Units
SCF Done: -1931.66738262 Eh
Zero-point correction 0.209647 Eh
Thermal correction to Energy 0.225088 Eh
Thermal correction to Enthalpy 0.226032 Eh
Thermal correction to Gibbs Free Energy 0.164575 Eh
Sum of electronic and zero-point Energies -1931.457736 Eh
Sum of electronic and thermal Energies -1931.442294 Eh
Sum of electronic and thermal Enthalpies -1931.441350 Eh
Sum of electronic and thermal Free Energies -1931.502807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6281 2.8535 -0.1475 5.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8623 -123.2109 -114.4203 -4.2346 -1.7069 -1.2524

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