GENERAL INFO

Title: /template-1/ts1/c4 ts1c4_BFINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236863
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: -12352.6777093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1460 -2.5975 -2.6469 4.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.7794 -354.2322 -350.8541 -25.6324 19.4850 -12.3532

JOB |

Energies

Energy Value Units
SCF Done: -2781.39556370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2076 -0.6338 -0.9088 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.5218 -352.8559 -347.3429 -32.3740 10.8346 -34.2586

JOB |

Energies

Energy Value Units
SCF Done: -2781.39556363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2084 -0.6321 -0.9077 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.5250 -352.8656 -347.3433 -32.3795 10.8388 -34.2660

JOB |

Energies

Energy Value Units
SCF Done: -2781.39556363 Eh
Zero-point correction 0.677155 Eh
Thermal correction to Energy 0.745774 Eh
Thermal correction to Enthalpy 0.746892 Eh
Thermal correction to Gibbs Free Energy 0.564146 Eh
Sum of electronic and zero-point Energies -2780.718409 Eh
Sum of electronic and thermal Energies -2780.649790 Eh
Sum of electronic and thermal Enthalpies -2780.648672 Eh
Sum of electronic and thermal Free Energies -2780.831418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2084 -0.6321 -0.9077 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.5245 -352.8656 -347.3431 -32.3796 10.8387 -34.2658

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