GENERAL INFO

Title: /TPP A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5078
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C26H21Co2O4P
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4410.37992564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7642 3.0620 0.7500 6.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0315 -207.4160 -202.1295 3.2418 -4.0161 -1.3386

JOB |

Energies

Energy Value Units
SCF Done: -4410.37992564 Eh
Zero-point correction 0.391252 Eh
Thermal correction to Energy 0.425397 Eh
Thermal correction to Enthalpy 0.426342 Eh
Thermal correction to Gibbs Free Energy 0.321768 Eh
Sum of electronic and zero-point Energies -4409.988674 Eh
Sum of electronic and thermal Energies -4409.954528 Eh
Sum of electronic and thermal Enthalpies -4409.953584 Eh
Sum of electronic and thermal Free Energies -4410.058157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7642 3.0619 0.7500 6.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0313 -207.4158 -202.1294 3.2418 -4.0161 -1.3385

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