GENERAL INFO

Title: /template-1/ts1/c2 ts1c2_FBONIN_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236850
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: -12352.7069947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1442 -9.4352 4.5615 11.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.2526 -313.4714 -362.1588 20.6860 -0.0658 -1.5236

JOB |

Energies

Energy Value Units
SCF Done: -2781.39861508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1101 -10.2999 5.5404 11.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.0298 -311.1641 -361.1925 3.9873 0.8965 -3.6424

JOB |

Energies

Energy Value Units
SCF Done: -2781.39861514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1100 -10.2982 5.5403 11.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.0454 -311.1523 -361.1887 3.9798 0.8955 -3.6381

JOB |

Energies

Energy Value Units
SCF Done: -2781.39861514 Eh
Zero-point correction 0.677717 Eh
Thermal correction to Energy 0.745829 Eh
Thermal correction to Enthalpy 0.746947 Eh
Thermal correction to Gibbs Free Energy 0.567633 Eh
Sum of electronic and zero-point Energies -2780.720898 Eh
Sum of electronic and thermal Energies -2780.652786 Eh
Sum of electronic and thermal Enthalpies -2780.651668 Eh
Sum of electronic and thermal Free Energies -2780.830982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1100 -10.2982 5.5404 11.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.0455 -311.1524 -361.1886 3.9799 0.8955 -3.6381

JOB |

Energies

Energy Value Units
SCF Done: -2784.47995957 Eh

Energy Value Units
HF -2784.4799596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9013 -16.6950 9.4185 19.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.4496 -287.3238 -360.1444 0.2565 -1.0531 -4.0986

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