GENERAL INFO

Title: /Me/triplet IM6_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216950
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: -2761.70638901 Eh

Spin

S^2

S**2 before annihilation = 2.0941

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9107 6.1336 -2.4941 10.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6763 -194.0696 -184.4738 -3.8901 5.4943 6.3808

JOB |

Energies

Energy Value Units
SCF Done: -2761.70638901 Eh
Zero-point correction 0.516773 Eh
Thermal correction to Energy 0.551002 Eh
Thermal correction to Enthalpy 0.551946 Eh
Thermal correction to Gibbs Free Energy 0.450623 Eh
Sum of electronic and zero-point Energies -2761.189616 Eh
Sum of electronic and thermal Energies -2761.155387 Eh
Sum of electronic and thermal Enthalpies -2761.154443 Eh
Sum of electronic and thermal Free Energies -2761.255766 Eh

Spin

S^2

S**2 before annihilation = 2.0941

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9107 6.1336 -2.4941 10.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6763 -194.0696 -184.4738 -3.8901 5.4943 6.3808

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