GENERAL INFO

Title: /template-2/int7 int7_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236885
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: -3205.04098859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8148 0.1336 1.7334 5.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.6517 -360.6835 -430.3909 -14.5802 -16.3071 -17.4583

JOB |

Energies

Energy Value Units
SCF Done: -3205.04098859 Eh
Zero-point correction 0.865602 Eh
Thermal correction to Energy 0.951027 Eh
Thermal correction to Enthalpy 0.952145 Eh
Thermal correction to Gibbs Free Energy 0.728756 Eh
Sum of electronic and zero-point Energies -3204.175387 Eh
Sum of electronic and thermal Energies -3204.089961 Eh
Sum of electronic and thermal Enthalpies -3204.088844 Eh
Sum of electronic and thermal Free Energies -3204.312233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8148 0.1336 1.7335 5.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.6513 -360.6834 -430.3909 -14.5800 -16.3075 -17.4584

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