GENERAL INFO

Title: /template-3/ts1/c4 ts1c4_BBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237061
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
Calculation type: Geometry optimization TS
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: -3058.02228157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5294 1.4094 0.0049 3.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.9914 -348.6744 -361.1157 21.4272 -6.0935 -8.5123

JOB |

Energies

Energy Value Units
SCF Done: -3058.02228157 Eh
Zero-point correction 0.716030 Eh
Thermal correction to Energy 0.790204 Eh
Thermal correction to Enthalpy 0.791321 Eh
Thermal correction to Gibbs Free Energy 0.598177 Eh
Sum of electronic and zero-point Energies -3057.306252 Eh
Sum of electronic and thermal Energies -3057.232078 Eh
Sum of electronic and thermal Enthalpies -3057.230960 Eh
Sum of electronic and thermal Free Energies -3057.424105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5294 1.4094 0.0049 3.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.9914 -348.6744 -361.1158 21.4273 -6.0934 -8.5124

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