GENERAL INFO

Title: /B3LYP_BS1_optimized_structures ga_b3l_dmadprod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194294
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2967.05169175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0723 0.9761 0.1355 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9362 -256.7102 -279.0002 8.6411 17.2106 -7.3278

JOB |

Energies

Energy Value Units
SCF Done: -2967.05169175 Eh
Zero-point correction 0.653396 Eh
Thermal correction to Energy 0.702931 Eh
Thermal correction to Enthalpy 0.703875 Eh
Thermal correction to Gibbs Free Energy 0.572808 Eh
Sum of electronic and zero-point Energies -2966.398296 Eh
Sum of electronic and thermal Energies -2966.348761 Eh
Sum of electronic and thermal Enthalpies -2966.347817 Eh
Sum of electronic and thermal Free Energies -2966.478884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0724 0.9761 0.1355 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9363 -256.7102 -279.0002 8.6410 17.2106 -7.3278

Report data Creative Commons License
This HTML file Creative Commons License