GENERAL INFO

Title: /template-1/ts1/c4 ts1c4_BFOAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236861
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: -2781.39092813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3326 -4.4692 0.7842 4.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.0617 -394.0029 -332.4700 -59.0066 -6.5330 -41.2646

JOB |

Energies

Energy Value Units
SCF Done: -2781.39092810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3354 -4.4667 0.7877 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.1308 -393.9503 -332.4642 -59.0405 -6.5866 -41.2760

JOB |

Energies

Energy Value Units
SCF Done: -2781.39092810 Eh
Zero-point correction 0.676625 Eh
Thermal correction to Energy 0.745572 Eh
Thermal correction to Enthalpy 0.746690 Eh
Thermal correction to Gibbs Free Energy 0.559887 Eh
Sum of electronic and zero-point Energies -2780.714303 Eh
Sum of electronic and thermal Energies -2780.645356 Eh
Sum of electronic and thermal Enthalpies -2780.644238 Eh
Sum of electronic and thermal Free Energies -2780.831041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3354 -4.4667 0.7877 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.1308 -393.9501 -332.4642 -59.0407 -6.5866 -41.2761

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