GENERAL INFO

Title: /template-1/ts1/c3 ts1c3_10crest
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236853
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: -2781.39866070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4581 1.3497 8.8210 9.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3282 -380.8769 -360.6257 -20.2992 15.8521 -49.7613

JOB |

Energies

Energy Value Units
SCF Done: -2781.39866070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4582 1.3497 8.8211 9.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3281 -380.8768 -360.6255 -20.2991 15.8522 -49.7613

JOB |

Energies

Energy Value Units
SCF Done: -2781.39866070 Eh
Zero-point correction 0.677706 Eh
Thermal correction to Energy 0.746068 Eh
Thermal correction to Enthalpy 0.747185 Eh
Thermal correction to Gibbs Free Energy 0.566027 Eh
Sum of electronic and zero-point Energies -2780.720955 Eh
Sum of electronic and thermal Energies -2780.652593 Eh
Sum of electronic and thermal Enthalpies -2780.651475 Eh
Sum of electronic and thermal Free Energies -2780.832634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4581 1.3497 8.8210 9.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3282 -380.8769 -360.6256 -20.2991 15.8521 -49.7613

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