GENERAL INFO

Title: /template-2/int2 int2_FFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236896
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2859.86130113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3870 -2.0513 4.5689 6.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.2628 -339.8190 -357.4359 24.9175 -27.7675 -14.2925

JOB |

Energies

Energy Value Units
SCF Done: -2859.86130113 Eh
Zero-point correction 0.736540 Eh
Thermal correction to Energy 0.809895 Eh
Thermal correction to Enthalpy 0.811013 Eh
Thermal correction to Gibbs Free Energy 0.617843 Eh
Sum of electronic and zero-point Energies -2859.124761 Eh
Sum of electronic and thermal Energies -2859.051407 Eh
Sum of electronic and thermal Enthalpies -2859.050289 Eh
Sum of electronic and thermal Free Energies -2859.243458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3870 -2.0512 4.5689 6.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.2625 -339.8184 -357.4359 24.9176 -27.7677 -14.2923

JOB |

Energies

Energy Value Units
SCF Done: -2863.04702329 Eh

Energy Value Units
HF -2863.0470233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3353 -1.6570 5.8813 8.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.0320 -329.1532 -348.3204 32.0391 -37.9703 -21.0252

Report data Creative Commons License
This HTML file Creative Commons License