GENERAL INFO

Title: 000034990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -2022.65582140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8806 3.2197 -0.2921 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1136 -117.7459 -127.8700 -6.2831 -0.1120 -0.7112

JOB |

Energies

Energy Value Units
SCF Done: -2022.65581177 Eh
Zero-point correction 0.185070 Eh
Thermal correction to Energy 0.201971 Eh
Thermal correction to Enthalpy 0.202915 Eh
Thermal correction to Gibbs Free Energy 0.137360 Eh
Sum of electronic and zero-point Energies -2022.470742 Eh
Sum of electronic and thermal Energies -2022.453840 Eh
Sum of electronic and thermal Enthalpies -2022.452896 Eh
Sum of electronic and thermal Free Energies -2022.518452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3900 2.6925 -0.0894 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8950 -113.8484 -127.9632 3.0197 -0.3917 0.2052

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