GENERAL INFO

Title: 000032667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1948.92953240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7019 -0.0473 0.1688 5.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0825 -110.1303 -115.3901 -4.4160 0.7951 -0.2341

JOB |

Energies

Energy Value Units
SCF Done: -1948.92953557 Eh
Zero-point correction 0.216063 Eh
Thermal correction to Energy 0.233491 Eh
Thermal correction to Enthalpy 0.234435 Eh
Thermal correction to Gibbs Free Energy 0.167549 Eh
Sum of electronic and zero-point Energies -1948.713472 Eh
Sum of electronic and thermal Energies -1948.696045 Eh
Sum of electronic and thermal Enthalpies -1948.695101 Eh
Sum of electronic and thermal Free Energies -1948.761986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6942 -0.3323 -0.0976 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3229 -109.6681 -115.3657 3.3019 -0.4713 -0.3159

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