GENERAL INFO

Title: /TPP A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5080
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C25H17Co2O5P
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4445.14534765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8188 -0.4218 -3.1656 8.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4571 -202.0561 -202.4820 1.7294 1.7847 -0.3229

JOB |

Energies

Energy Value Units
SCF Done: -4445.14534765 Eh
Zero-point correction 0.345947 Eh
Thermal correction to Energy 0.379435 Eh
Thermal correction to Enthalpy 0.380379 Eh
Thermal correction to Gibbs Free Energy 0.276328 Eh
Sum of electronic and zero-point Energies -4444.799400 Eh
Sum of electronic and thermal Energies -4444.765913 Eh
Sum of electronic and thermal Enthalpies -4444.764969 Eh
Sum of electronic and thermal Free Energies -4444.869020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8188 -0.4218 -3.1656 8.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4571 -202.0561 -202.4819 1.7293 1.7847 -0.3229

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