GENERAL INFO

Title: /TPP A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5079
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C24H17Co2O4P
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: -4331.83354702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8634 2.8450 -0.3945 8.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3381 -192.0184 -186.8807 2.7423 0.2779 0.2686

JOB |

Energies

Energy Value Units
SCF Done: -4331.83354702 Eh
Zero-point correction 0.336746 Eh
Thermal correction to Energy 0.368385 Eh
Thermal correction to Enthalpy 0.369329 Eh
Thermal correction to Gibbs Free Energy 0.268817 Eh
Sum of electronic and zero-point Energies -4331.496801 Eh
Sum of electronic and thermal Energies -4331.465162 Eh
Sum of electronic and thermal Enthalpies -4331.464218 Eh
Sum of electronic and thermal Free Energies -4331.564730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8635 2.8450 -0.3945 8.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3381 -192.0183 -186.8807 2.7424 0.2779 0.2686

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