GENERAL INFO

Title: /template-2/int6 int6_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236886
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H43N7O7Pd2
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: -3205.00872573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1358 3.6460 1.3210 9.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.2606 -357.6376 -432.8500 -48.0221 -15.2375 -17.8886

JOB |

Energies

Energy Value Units
SCF Done: -3205.00872573 Eh
Zero-point correction 0.864549 Eh
Thermal correction to Energy 0.949268 Eh
Thermal correction to Enthalpy 0.950386 Eh
Thermal correction to Gibbs Free Energy 0.731070 Eh
Sum of electronic and zero-point Energies -3204.144176 Eh
Sum of electronic and thermal Energies -3204.059458 Eh
Sum of electronic and thermal Enthalpies -3204.058340 Eh
Sum of electronic and thermal Free Energies -3204.277655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1358 3.6460 1.3210 9.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.2603 -357.6370 -432.8500 -48.0221 -15.2374 -17.8886

JOB |

Energies

Energy Value Units
SCF Done: -3208.62351951 Eh

Energy Value Units
HF -3208.6235195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5799 3.8551 1.6067 9.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.0915 -340.6117 -437.7211 -65.3111 -19.1145 -26.1469

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