GENERAL INFO

Title: /template-1/ts1/c3 ts1c3_15crest
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236854
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: -2781.40006975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 3.4646 10.2326 10.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6186 -349.7185 -325.6883 -35.7282 -23.2927 5.8448

JOB |

Energies

Energy Value Units
SCF Done: -2781.40006975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 3.4646 10.2326 10.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6185 -349.7181 -325.6883 -35.7281 -23.2927 5.8449

JOB |

Energies

Energy Value Units
SCF Done: -2781.40006975 Eh
Zero-point correction 0.677771 Eh
Thermal correction to Energy 0.746099 Eh
Thermal correction to Enthalpy 0.747217 Eh
Thermal correction to Gibbs Free Energy 0.567507 Eh
Sum of electronic and zero-point Energies -2780.722299 Eh
Sum of electronic and thermal Energies -2780.653971 Eh
Sum of electronic and thermal Enthalpies -2780.652853 Eh
Sum of electronic and thermal Free Energies -2780.832563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 3.4646 10.2326 10.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6187 -349.7189 -325.6884 -35.7282 -23.2927 5.8447

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