GENERAL INFO

Title: /template-3/ts1/c2 ts1c2_FBONIN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237051
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -12628.3271904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7649 -10.8085 -1.6992 11.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.2661 -338.2869 -396.0138 2.9488 -14.0132 1.1478

JOB |

Energies

Energy Value Units
SCF Done: -3058.01943196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5319 -11.4856 -1.2838 12.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.1824 -343.6252 -391.5951 -0.3577 -13.2721 -0.6746

JOB |

Energies

Energy Value Units
SCF Done: -3058.01943196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5319 -11.4856 -1.2838 12.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.1828 -343.6259 -391.5954 -0.3576 -13.2723 -0.6749

JOB |

Energies

Energy Value Units
SCF Done: -3058.01943196 Eh
Zero-point correction 0.716943 Eh
Thermal correction to Energy 0.791219 Eh
Thermal correction to Enthalpy 0.792337 Eh
Thermal correction to Gibbs Free Energy 0.600735 Eh
Sum of electronic and zero-point Energies -3057.302489 Eh
Sum of electronic and thermal Energies -3057.228213 Eh
Sum of electronic and thermal Enthalpies -3057.227095 Eh
Sum of electronic and thermal Free Energies -3057.418696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5319 -11.4856 -1.2838 12.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.1825 -343.6254 -391.5952 -0.3576 -13.2721 -0.6747

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