GENERAL INFO

Title: /template-2/ts1_t2/c5 ts1_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236937
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
Calculation type: Geometry optimization TS
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: -2859.86261395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2978 2.3979 -3.5996 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.7814 -335.9207 -389.8373 -55.3582 36.1619 -3.3523

JOB |

Energies

Energy Value Units
SCF Done: -2859.86261395 Eh
Zero-point correction 0.732681 Eh
Thermal correction to Energy 0.805371 Eh
Thermal correction to Enthalpy 0.806489 Eh
Thermal correction to Gibbs Free Energy 0.615626 Eh
Sum of electronic and zero-point Energies -2859.129933 Eh
Sum of electronic and thermal Energies -2859.057243 Eh
Sum of electronic and thermal Enthalpies -2859.056125 Eh
Sum of electronic and thermal Free Energies -2859.246987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2979 2.3979 -3.5996 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.7814 -335.9208 -389.8373 -55.3582 36.1618 -3.3523

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