GENERAL INFO

Title: /template-3/ts1/c4 16_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237068
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: -3057.93428934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8936 4.4137 1.5191 7.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.9773 -388.6300 -358.6488 15.6890 -0.0799 20.5508

JOB |

Energies

Energy Value Units
SCF Done: -3058.02153712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8863 4.2495 1.5967 7.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.2815 -388.8138 -358.0662 14.8069 -0.2190 20.1259

JOB |

Energies

Energy Value Units
SCF Done: -3058.02153712 Eh
Zero-point correction 0.716200 Eh
Thermal correction to Energy 0.791378 Eh
Thermal correction to Enthalpy 0.792495 Eh
Thermal correction to Gibbs Free Energy 0.594818 Eh
Sum of electronic and zero-point Energies -3057.305337 Eh
Sum of electronic and thermal Energies -3057.230160 Eh
Sum of electronic and thermal Enthalpies -3057.229042 Eh
Sum of electronic and thermal Free Energies -3057.426719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8862 4.2495 1.5967 7.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.2817 -388.8139 -358.0662 14.8069 -0.2190 20.1258

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