GENERAL INFO

Title: /template-2/int4 int4_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236889
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H43N7O7Pd2
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: -3205.00649009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8965 -3.4890 -1.9583 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.7083 -355.2386 -409.6956 -37.0850 -12.6111 12.2165

JOB |

Energies

Energy Value Units
SCF Done: -3205.00649009 Eh
Zero-point correction 0.864678 Eh
Thermal correction to Energy 0.950017 Eh
Thermal correction to Enthalpy 0.951135 Eh
Thermal correction to Gibbs Free Energy 0.731470 Eh
Sum of electronic and zero-point Energies -3204.141812 Eh
Sum of electronic and thermal Energies -3204.056473 Eh
Sum of electronic and thermal Enthalpies -3204.055355 Eh
Sum of electronic and thermal Free Energies -3204.275020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8965 -3.4890 -1.9583 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.7093 -355.2392 -409.6956 -37.0850 -12.6110 12.2168

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