GENERAL INFO

Title: /template-1/ts1/c3 ts1c3_FBININ_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236858
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP 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: -12352.6761398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 2.4684 1.1972 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3754 -353.6422 -367.3746 -11.1525 7.9693 6.7508

JOB |

Energies

Energy Value Units
SCF Done: -2781.39426381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3947 0.7009 5.1106 5.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.7657 -358.9661 -363.5912 -25.0732 18.8993 15.2175

JOB |

Energies

Energy Value Units
SCF Done: -2781.39426403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3961 0.6994 5.1123 5.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.7530 -358.9883 -363.5863 -25.0796 18.8815 15.2369

JOB |

Energies

Energy Value Units
SCF Done: -2781.39426403 Eh
Zero-point correction 0.677942 Eh
Thermal correction to Energy 0.746245 Eh
Thermal correction to Enthalpy 0.747363 Eh
Thermal correction to Gibbs Free Energy 0.567279 Eh
Sum of electronic and zero-point Energies -2780.716322 Eh
Sum of electronic and thermal Energies -2780.648019 Eh
Sum of electronic and thermal Enthalpies -2780.646901 Eh
Sum of electronic and thermal Free Energies -2780.826985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3961 0.6994 5.1123 5.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.7528 -358.9885 -363.5864 -25.0795 18.8815 15.2369

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