GENERAL INFO

Title: /Me/triplet IM2_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216960
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H28CoNO4
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -2553.07412538 Eh

Spin

S^2

S**2 before annihilation = 2.3861

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 -1.1965 10.6319 10.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9669 -153.3686 -179.7698 0.6731 -9.8268 3.6423

JOB |

Energies

Energy Value Units
SCF Done: -2553.07412538 Eh
Zero-point correction 0.449979 Eh
Thermal correction to Energy 0.481838 Eh
Thermal correction to Enthalpy 0.482782 Eh
Thermal correction to Gibbs Free Energy 0.384562 Eh
Sum of electronic and zero-point Energies -2552.624146 Eh
Sum of electronic and thermal Energies -2552.592288 Eh
Sum of electronic and thermal Enthalpies -2552.591344 Eh
Sum of electronic and thermal Free Energies -2552.689564 Eh

Spin

S^2

S**2 before annihilation = 2.3861

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 -1.1965 10.6319 10.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9669 -153.3686 -179.7698 0.6731 -9.8268 3.6423

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