GENERAL INFO

Title: /template-3/Pd_Ag ts1-PdAg-(OAc)2-MPAA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236949
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C52H40F2N7O9Pd2Ag
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: -18259.8756875 Eh

Energy Value Units
HF -18259.8756875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8686 1.5456 -1.6659 8.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.3953 -406.0453 -433.7937 15.1993 14.4186 24.5640

JOB |

Energies

Energy Value Units
SCF Done: -3661.52878716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3994 -0.9356 -3.0123 8.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.6198 -408.7668 -425.5261 -9.1155 3.0289 17.7415

JOB |

Energies

Energy Value Units
SCF Done: -3661.52878762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3996 -0.9330 -3.0128 8.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.6242 -408.7577 -425.5287 -9.0880 3.0302 17.7345

JOB |

Energies

Energy Value Units
SCF Done: -3661.52878762 Eh
Zero-point correction 0.833015 Eh
Thermal correction to Energy 0.925103 Eh
Thermal correction to Enthalpy 0.926221 Eh
Thermal correction to Gibbs Free Energy 0.689782 Eh
Sum of electronic and zero-point Energies -3660.695773 Eh
Sum of electronic and thermal Energies -3660.603684 Eh
Sum of electronic and thermal Enthalpies -3660.602567 Eh
Sum of electronic and thermal Free Energies -3660.839005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3995 -0.9329 -3.0128 8.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.6238 -408.7573 -425.5286 -9.0878 3.0305 17.7346

JOB |

Energies

Energy Value Units
SCF Done: -3665.52485530 Eh

Energy Value Units
HF -3665.5248553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7196 -0.1640 -4.1316 10.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-506.0019 -393.5742 -413.5336 -11.8776 1.3123 24.1487

Report data Creative Commons License
This HTML file Creative Commons License