GENERAL INFO

Title: /template-2/ts1_t2/c3 ts1c3_BFOAIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236928
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: -2859.85116001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4450 0.4371 6.3364 7.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.5303 -352.1388 -335.7231 14.1213 50.0760 2.5194

JOB |

Energies

Energy Value Units
SCF Done: -2859.85116001 Eh
Zero-point correction 0.731907 Eh
Thermal correction to Energy 0.805085 Eh
Thermal correction to Enthalpy 0.806202 Eh
Thermal correction to Gibbs Free Energy 0.614312 Eh
Sum of electronic and zero-point Energies -2859.119253 Eh
Sum of electronic and thermal Energies -2859.046075 Eh
Sum of electronic and thermal Enthalpies -2859.044958 Eh
Sum of electronic and thermal Free Energies -2859.236848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4450 0.4371 6.3364 7.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.5301 -352.1386 -335.7230 14.1212 50.0760 2.5193

JOB |

Energies

Energy Value Units
SCF Done: -2863.03462213 Eh

Energy Value Units
HF -2863.0346221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9538 -1.4954 9.5151 10.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-513.5693 -341.7354 -325.1192 22.8106 71.9866 3.8309

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