GENERAL INFO

Title: /Me/triplet IM8_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216952
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H31CoN2O4
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: -2761.72289088 Eh

Spin

S^2

S**2 before annihilation = 2.1513

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3707 -3.1349 -5.2232 6.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4624 -192.7909 -202.8810 -8.5753 -10.4219 12.0545

JOB |

Energies

Energy Value Units
SCF Done: -2761.72289088 Eh
Zero-point correction 0.516463 Eh
Thermal correction to Energy 0.550500 Eh
Thermal correction to Enthalpy 0.551444 Eh
Thermal correction to Gibbs Free Energy 0.452212 Eh
Sum of electronic and zero-point Energies -2761.206428 Eh
Sum of electronic and thermal Energies -2761.172391 Eh
Sum of electronic and thermal Enthalpies -2761.171447 Eh
Sum of electronic and thermal Free Energies -2761.270679 Eh

Spin

S^2

S**2 before annihilation = 2.1513

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3707 -3.1349 -5.2232 6.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4624 -192.7909 -202.8810 -8.5753 -10.4219 12.0545

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