GENERAL INFO

Title: /template-1/int7 int7_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236814
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
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: -3126.58657224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0979 6.5181 -1.4107 10.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1439 -404.5405 -411.3445 12.3598 -11.5521 -6.1395

JOB |

Energies

Energy Value Units
SCF Done: -3126.58657224 Eh
Zero-point correction 0.810941 Eh
Thermal correction to Energy 0.891858 Eh
Thermal correction to Enthalpy 0.892976 Eh
Thermal correction to Gibbs Free Energy 0.682099 Eh
Sum of electronic and zero-point Energies -3125.775631 Eh
Sum of electronic and thermal Energies -3125.694714 Eh
Sum of electronic and thermal Enthalpies -3125.693597 Eh
Sum of electronic and thermal Free Energies -3125.904473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0979 6.5181 -1.4107 10.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1438 -404.5404 -411.3445 12.3598 -11.5521 -6.1394

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