GENERAL INFO

Title: 000032663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 3 N 4
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: -1988.18582739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3097 3.2235 -1.9653 5.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3921 -122.2075 -121.5284 3.2931 0.7463 0.1831

JOB |

Energies

Energy Value Units
SCF Done: -1988.18582875 Eh
Zero-point correction 0.244728 Eh
Thermal correction to Energy 0.263336 Eh
Thermal correction to Enthalpy 0.264280 Eh
Thermal correction to Gibbs Free Energy 0.194869 Eh
Sum of electronic and zero-point Energies -1987.941101 Eh
Sum of electronic and thermal Energies -1987.922493 Eh
Sum of electronic and thermal Enthalpies -1987.921549 Eh
Sum of electronic and thermal Free Energies -1987.990960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5738 3.5048 -0.3903 5.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2919 -118.7097 -121.6703 1.3700 2.0312 -0.8779

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