GENERAL INFO

Title: /template-2/int2 int2_FBONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236895
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: -2859.86964839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 -4.4123 4.1488 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.8047 -387.2216 -350.6158 45.5104 10.4085 -23.8674

JOB |

Energies

Energy Value Units
SCF Done: -2859.86964839 Eh
Zero-point correction 0.737220 Eh
Thermal correction to Energy 0.810612 Eh
Thermal correction to Enthalpy 0.811730 Eh
Thermal correction to Gibbs Free Energy 0.619299 Eh
Sum of electronic and zero-point Energies -2859.132428 Eh
Sum of electronic and thermal Energies -2859.059036 Eh
Sum of electronic and thermal Enthalpies -2859.057918 Eh
Sum of electronic and thermal Free Energies -2859.250350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 -4.4123 4.1488 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.8045 -387.2214 -350.6157 45.5103 10.4086 -23.8673

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