GENERAL INFO

Title: /template-1/int6 int6_FBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236817
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3126.55217546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8049 2.1957 1.9672 6.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-451.5574 -410.9379 -396.7572 29.8394 -30.7137 41.8816

JOB |

Energies

Energy Value Units
SCF Done: -3126.55217546 Eh
Zero-point correction 0.809196 Eh
Thermal correction to Energy 0.868551 Eh
Thermal correction to Enthalpy 0.869495 Eh
Thermal correction to Gibbs Free Energy 0.709400 Eh
Sum of electronic and zero-point Energies -3125.742980 Eh
Sum of electronic and thermal Energies -3125.683624 Eh
Sum of electronic and thermal Enthalpies -3125.682680 Eh
Sum of electronic and thermal Free Energies -3125.842776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8049 2.1956 1.9672 6.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-451.5579 -410.9378 -396.7573 29.8397 -30.7136 41.8816

JOB |

Energies

Energy Value Units
SCF Done: -3130.07364720 Eh

Energy Value Units
HF -3130.0736472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5250 2.2343 2.8809 6.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.2553 -418.9271 -397.4970 41.6457 -41.6775 59.8799

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