GENERAL INFO

Title: 000215473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H5Cl3N4
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: -2172.41327700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4560 -0.4282 1.1514 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6466 -161.9373 -146.6828 -6.4370 -12.6615 9.6251

JOB |

Energies

Energy Value Units
SCF Done: -2172.41322036 Eh
Zero-point correction 0.160220 Eh
Thermal correction to Energy 0.180092 Eh
Thermal correction to Enthalpy 0.181036 Eh
Thermal correction to Gibbs Free Energy 0.109265 Eh
Sum of electronic and zero-point Energies -2172.253000 Eh
Sum of electronic and thermal Energies -2172.233128 Eh
Sum of electronic and thermal Enthalpies -2172.232184 Eh
Sum of electronic and thermal Free Energies -2172.303956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0914 0.8181 1.7960 3.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2551 -164.8270 -139.8175 -3.5983 7.8742 -7.4484

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