GENERAL INFO

Title: /Me/triplet TS1_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216962
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C23H32CoNO6
Calculation type: Geometry optimization TS
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: -2781.76739489 Eh

Spin

S^2

S**2 before annihilation = 2.5243

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9855 -3.5266 -6.1716 7.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2161 -191.8494 -180.0599 6.4886 7.4758 5.2807

JOB |

Energies

Energy Value Units
SCF Done: -2781.76739489 Eh
Zero-point correction 0.507684 Eh
Thermal correction to Energy 0.545026 Eh
Thermal correction to Enthalpy 0.545970 Eh
Thermal correction to Gibbs Free Energy 0.434626 Eh
Sum of electronic and zero-point Energies -2781.259711 Eh
Sum of electronic and thermal Energies -2781.222369 Eh
Sum of electronic and thermal Enthalpies -2781.221425 Eh
Sum of electronic and thermal Free Energies -2781.332769 Eh

Spin

S^2

S**2 before annihilation = 2.5243

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9855 -3.5266 -6.1716 7.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2161 -191.8494 -180.0599 6.4886 7.4758 5.2807

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