GENERAL INFO

Title: 000035095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26689
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: -2022.67212078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7732 -2.0834 3.3920 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3537 -117.9034 -127.8848 4.5748 11.5233 2.4429

JOB |

Energies

Energy Value Units
SCF Done: -2022.67211355 Eh
Zero-point correction 0.187298 Eh
Thermal correction to Energy 0.203860 Eh
Thermal correction to Enthalpy 0.204804 Eh
Thermal correction to Gibbs Free Energy 0.138852 Eh
Sum of electronic and zero-point Energies -2022.484815 Eh
Sum of electronic and thermal Energies -2022.468254 Eh
Sum of electronic and thermal Enthalpies -2022.467310 Eh
Sum of electronic and thermal Free Energies -2022.533261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8299 -2.3409 -3.2051 4.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2029 -117.4887 -125.6377 -3.2953 10.6878 -2.7388

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