GENERAL INFO

Title: /template-3/ts3 ts3_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237018
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: -3403.07245425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4696 -4.5697 6.6091 8.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.1115 -438.3720 -417.2530 60.5978 27.8845 -24.5151

JOB |

Energies

Energy Value Units
SCF Done: -3403.15823263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2406 -4.6107 6.5662 8.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.6730 -439.0986 -417.3319 60.5444 27.6253 -24.8605

JOB |

Energies

Energy Value Units
SCF Done: -3403.15823263 Eh
Zero-point correction 0.847222 Eh
Thermal correction to Energy 0.934100 Eh
Thermal correction to Enthalpy 0.935217 Eh
Thermal correction to Gibbs Free Energy 0.708872 Eh
Sum of electronic and zero-point Energies -3402.311010 Eh
Sum of electronic and thermal Energies -3402.224133 Eh
Sum of electronic and thermal Enthalpies -3402.223015 Eh
Sum of electronic and thermal Free Energies -3402.449361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2406 -4.6107 6.5663 8.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.6731 -439.0986 -417.3319 60.5446 27.6254 -24.8605

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