GENERAL INFO

Title: /template-1/int2 int2_FFOAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236822
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: -2781.40382427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5224 -7.1631 -2.2417 8.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.8215 -349.9278 -354.7354 31.2585 -44.2459 31.6464

JOB |

Energies

Energy Value Units
SCF Done: -2781.40382427 Eh
Zero-point correction 0.681670 Eh
Thermal correction to Energy 0.750851 Eh
Thermal correction to Enthalpy 0.751969 Eh
Thermal correction to Gibbs Free Energy 0.567314 Eh
Sum of electronic and zero-point Energies -2780.722154 Eh
Sum of electronic and thermal Energies -2780.652973 Eh
Sum of electronic and thermal Enthalpies -2780.651855 Eh
Sum of electronic and thermal Free Energies -2780.836510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5224 -7.1631 -2.2417 8.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.8217 -349.9278 -354.7355 31.2585 -44.2458 31.6463

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