GENERAL INFO

Title: /template-1/int2 int2_FBONIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236825
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.41601404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8384 -0.9750 7.7201 8.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.8927 -384.7403 -329.5185 41.1009 12.5365 -11.1739

JOB |

Energies

Energy Value Units
SCF Done: -2781.41601404 Eh
Zero-point correction 0.682823 Eh
Thermal correction to Energy 0.751743 Eh
Thermal correction to Enthalpy 0.752860 Eh
Thermal correction to Gibbs Free Energy 0.570275 Eh
Sum of electronic and zero-point Energies -2780.733191 Eh
Sum of electronic and thermal Energies -2780.664272 Eh
Sum of electronic and thermal Enthalpies -2780.663154 Eh
Sum of electronic and thermal Free Energies -2780.845739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8384 -0.9750 7.7201 8.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.8927 -384.7404 -329.5186 41.1009 12.5366 -11.1738

JOB |

Energies

Energy Value Units
SCF Done: -2784.50164600 Eh

Energy Value Units
HF -2784.501646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5817 -0.1143 12.6264 12.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.4144 -398.2397 -317.4635 58.2068 14.1254 -13.3280

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