GENERAL INFO

Title: /template-3/ts2/amide-dd ts2_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237026
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -3403.17169416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0105 9.0810 -0.5457 9.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.4842 -424.4200 -411.1848 39.1726 12.7758 -27.9997

JOB |

Energies

Energy Value Units
SCF Done: -3403.17169416 Eh
Zero-point correction 0.848599 Eh
Thermal correction to Energy 0.936039 Eh
Thermal correction to Enthalpy 0.937157 Eh
Thermal correction to Gibbs Free Energy 0.714907 Eh
Sum of electronic and zero-point Energies -3402.323095 Eh
Sum of electronic and thermal Energies -3402.235655 Eh
Sum of electronic and thermal Enthalpies -3402.234537 Eh
Sum of electronic and thermal Free Energies -3402.456787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0104 9.0810 -0.5458 9.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.4842 -424.4200 -411.1847 39.1725 12.7759 -27.9997

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