GENERAL INFO

Title: /template-3/ts1/c4 1_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237066
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
Calculation type: Geometry optimization Minimum
Method(s): 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: -3057.93401264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9455 4.4497 1.5206 7.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.8699 -388.8833 -359.1529 15.3919 0.0361 20.8526

JOB |

Energies

Energy Value Units
SCF Done: -3058.02137764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 4.3601 1.5647 7.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.8641 -389.0594 -358.9693 14.9193 -0.2400 20.6792

JOB |

Energies

Energy Value Units
SCF Done: -3058.02137764 Eh
Zero-point correction 0.716347 Eh
Thermal correction to Energy 0.791495 Eh
Thermal correction to Enthalpy 0.792613 Eh
Thermal correction to Gibbs Free Energy 0.595386 Eh
Sum of electronic and zero-point Energies -3057.305031 Eh
Sum of electronic and thermal Energies -3057.229882 Eh
Sum of electronic and thermal Enthalpies -3057.228764 Eh
Sum of electronic and thermal Free Energies -3057.425992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 4.3601 1.5647 7.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.8643 -389.0593 -358.9694 14.9192 -0.2400 20.6792

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