GENERAL INFO

Title: /template-2/ts1_t2/c6 ts1c6_FBONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236933
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: -2859.84855139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8684 -3.0320 6.7931 7.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.1244 -390.3466 -347.0415 56.6560 15.0417 -20.8683

JOB |

Energies

Energy Value Units
SCF Done: -2859.84855139 Eh
Zero-point correction 0.732241 Eh
Thermal correction to Energy 0.805054 Eh
Thermal correction to Enthalpy 0.806172 Eh
Thermal correction to Gibbs Free Energy 0.615319 Eh
Sum of electronic and zero-point Energies -2859.116310 Eh
Sum of electronic and thermal Energies -2859.043497 Eh
Sum of electronic and thermal Enthalpies -2859.042379 Eh
Sum of electronic and thermal Free Energies -2859.233232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8684 -3.0320 6.7931 7.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.1245 -390.3466 -347.0415 56.6561 15.0417 -20.8683

JOB |

Energies

Energy Value Units
SCF Done: -2863.03631536 Eh

Energy Value Units
HF -2863.0363154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4638 -3.4153 11.5080 12.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.9621 -402.3879 -336.7436 82.7672 18.5401 -28.3865

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