GENERAL INFO

Title: /template-3/ts1/c7 ts1c7_BFONIN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237074
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: -3058.01281050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8131 -11.3432 -2.7876 12.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.8579 -337.3293 -396.4368 -4.9130 0.3666 5.6014

JOB |

Energies

Energy Value Units
SCF Done: -3058.01281051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8152 -11.3447 -2.7880 12.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.8915 -337.3235 -396.4324 -4.8815 0.3716 5.5962

JOB |

Energies

Energy Value Units
SCF Done: -3058.01281051 Eh
Zero-point correction 0.717171 Eh
Thermal correction to Energy 0.791342 Eh
Thermal correction to Enthalpy 0.792460 Eh
Thermal correction to Gibbs Free Energy 0.601342 Eh
Sum of electronic and zero-point Energies -3057.295639 Eh
Sum of electronic and thermal Energies -3057.221469 Eh
Sum of electronic and thermal Enthalpies -3057.220351 Eh
Sum of electronic and thermal Free Energies -3057.411469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8152 -11.3447 -2.7880 12.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.8915 -337.3234 -396.4325 -4.8814 0.3715 5.5962

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