GENERAL INFO

Title: /template-2/int2 int2_FFONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236897
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
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: -2859.86571644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4640 -4.9299 2.7649 5.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.1218 -376.4879 -360.5764 -41.5906 -35.8216 -38.0042

JOB |

Energies

Energy Value Units
SCF Done: -2859.86571644 Eh
Zero-point correction 0.736897 Eh
Thermal correction to Energy 0.810243 Eh
Thermal correction to Enthalpy 0.811360 Eh
Thermal correction to Gibbs Free Energy 0.619243 Eh
Sum of electronic and zero-point Energies -2859.128819 Eh
Sum of electronic and thermal Energies -2859.055474 Eh
Sum of electronic and thermal Enthalpies -2859.054356 Eh
Sum of electronic and thermal Free Energies -2859.246474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4640 -4.9299 2.7649 5.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.1218 -376.4878 -360.5764 -41.5906 -35.8216 -38.0043

JOB |

Energies

Energy Value Units
SCF Done: -2863.04939060 Eh

Energy Value Units
HF -2863.0493906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4736 -5.2746 4.3959 7.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-453.8357 -384.2802 -353.6751 -60.9994 -50.4152 -50.0323

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