GENERAL INFO

Title: 000017391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 3 N 5
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: -2230.19254608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 -0.0020 -0.0003 0.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4669 -134.5855 -156.4104 0.5641 0.1131 7.0812

JOB |

Energies

Energy Value Units
SCF Done: -2230.19254764 Eh
Zero-point correction 0.226921 Eh
Thermal correction to Energy 0.246628 Eh
Thermal correction to Enthalpy 0.247572 Eh
Thermal correction to Gibbs Free Energy 0.175345 Eh
Sum of electronic and zero-point Energies -2229.965627 Eh
Sum of electronic and thermal Energies -2229.945919 Eh
Sum of electronic and thermal Enthalpies -2229.944975 Eh
Sum of electronic and thermal Free Energies -2230.017202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 0.0047 -0.0004 0.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3936 -134.4561 -156.5330 0.0476 -0.0324 -6.8893

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