GENERAL INFO

Title: /template-3/int5 int5_FFINIA_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236956
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -12972.3012925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5246 4.7560 0.2511 5.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.8326 -410.0185 -421.8832 -58.2821 2.8606 -10.9681

JOB |

Energies

Energy Value Units
SCF Done: -3403.19071721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8712 4.9126 -0.2677 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.3290 -408.0478 -419.9786 -56.5223 3.6933 -13.2000

JOB |

Energies

Energy Value Units
SCF Done: -3403.19071721 Eh
Zero-point correction 0.850402 Eh
Thermal correction to Energy 0.937337 Eh
Thermal correction to Enthalpy 0.938455 Eh
Thermal correction to Gibbs Free Energy 0.715151 Eh
Sum of electronic and zero-point Energies -3402.340316 Eh
Sum of electronic and thermal Energies -3402.253380 Eh
Sum of electronic and thermal Enthalpies -3402.252262 Eh
Sum of electronic and thermal Free Energies -3402.475567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8713 4.9126 -0.2677 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.3289 -408.0474 -419.9787 -56.5225 3.6933 -13.2002

JOB |

Energies

Energy Value Units
SCF Done: -3407.05363730 Eh

Energy Value Units
HF -3407.0536373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8265 6.7318 -0.1803 8.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.8958 -405.0772 -416.0984 -83.9831 9.0567 -16.3117

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