GENERAL INFO

Title: /template-3/int3 int3c5_FFINIA_QRCF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236967
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: -3058.06081119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8638 -3.7157 4.8693 9.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.7960 -357.7803 -376.0742 66.7052 -20.8685 6.5369

JOB |

Energies

Energy Value Units
SCF Done: -3058.06081119 Eh
Zero-point correction 0.722543 Eh
Thermal correction to Energy 0.797517 Eh
Thermal correction to Enthalpy 0.798635 Eh
Thermal correction to Gibbs Free Energy 0.605182 Eh
Sum of electronic and zero-point Energies -3057.338268 Eh
Sum of electronic and thermal Energies -3057.263294 Eh
Sum of electronic and thermal Enthalpies -3057.262176 Eh
Sum of electronic and thermal Free Energies -3057.455629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8638 -3.7157 4.8693 9.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.7960 -357.7803 -376.0742 66.7052 -20.8684 6.5370

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