GENERAL INFO

Title: /template-2/int5 int5_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236888
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: -3205.03380053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8417 -3.4092 -2.8306 6.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.9031 -359.2804 -412.8238 -47.3336 -11.6508 13.1076

JOB |

Energies

Energy Value Units
SCF Done: -3205.03380053 Eh
Zero-point correction 0.866754 Eh
Thermal correction to Energy 0.951194 Eh
Thermal correction to Enthalpy 0.952312 Eh
Thermal correction to Gibbs Free Energy 0.734712 Eh
Sum of electronic and zero-point Energies -3204.167047 Eh
Sum of electronic and thermal Energies -3204.082606 Eh
Sum of electronic and thermal Enthalpies -3204.081488 Eh
Sum of electronic and thermal Free Energies -3204.299089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8417 -3.4092 -2.8307 6.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.9033 -359.2805 -412.8239 -47.3334 -11.6508 13.1076

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