GENERAL INFO

Title: TS2MI_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493270
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C55H52NO2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3138.19607080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6766 0.2392 -2.4430 6.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6299 -317.4879 -327.7799 -5.7291 12.4393 8.3951

JOB |

Energies

Energy Value Units
SCF Done: -3138.19607080 Eh
Zero-point correction 0.932619 Eh
Thermal correction to Energy 0.988109 Eh
Thermal correction to Enthalpy 0.989053 Eh
Thermal correction to Gibbs Free Energy 0.839812 Eh
Sum of electronic and zero-point Energies -3137.263451 Eh
Sum of electronic and thermal Energies -3137.207962 Eh
Sum of electronic and thermal Enthalpies -3137.207017 Eh
Sum of electronic and thermal Free Energies -3137.356259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6766 0.2392 -2.4430 6.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6300 -317.4879 -327.7799 -5.7291 12.4392 8.3951

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