GENERAL INFO

Title: /TPP A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5076
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: -4410.37145570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1300 2.4128 0.9243 6.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6709 -209.0267 -200.1690 -0.7262 0.1604 1.2914

JOB |

Energies

Energy Value Units
SCF Done: -4410.37145570 Eh
Zero-point correction 0.393262 Eh
Thermal correction to Energy 0.426649 Eh
Thermal correction to Enthalpy 0.427594 Eh
Thermal correction to Gibbs Free Energy 0.325580 Eh
Sum of electronic and zero-point Energies -4409.978194 Eh
Sum of electronic and thermal Energies -4409.944806 Eh
Sum of electronic and thermal Enthalpies -4409.943862 Eh
Sum of electronic and thermal Free Energies -4410.045876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 2.4128 0.9243 6.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6708 -209.0265 -200.1688 -0.7262 0.1603 1.2914

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