GENERAL INFO

Title: /template-3/ts1/c4 61_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237067
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.02155318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7696 4.3405 1.5504 7.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.9943 -388.7043 -358.5916 15.3474 -0.2707 20.4513

JOB |

Energies

Energy Value Units
SCF Done: -3058.02155313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7683 4.3412 1.5503 7.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.9844 -388.6974 -358.5964 15.3496 -0.2644 20.4542

JOB |

Energies

Energy Value Units
SCF Done: -3058.02155313 Eh
Zero-point correction 0.716234 Eh
Thermal correction to Energy 0.791388 Eh
Thermal correction to Enthalpy 0.792506 Eh
Thermal correction to Gibbs Free Energy 0.595124 Eh
Sum of electronic and zero-point Energies -3057.305319 Eh
Sum of electronic and thermal Energies -3057.230165 Eh
Sum of electronic and thermal Enthalpies -3057.229047 Eh
Sum of electronic and thermal Free Energies -3057.426429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7684 4.3412 1.5503 7.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.9844 -388.6977 -358.5965 15.3496 -0.2644 20.4544

Report data Creative Commons License
This HTML file Creative Commons License