GENERAL INFO

Title: /Me/triplet TS4_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216958
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H31CoN2O4
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: -2761.64136001 Eh

Spin

S^2

S**2 before annihilation = 2.6957

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 -6.6789 -7.7690 10.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4770 -184.7313 -206.3246 -2.1247 -3.1340 -5.3119

JOB |

Energies

Energy Value Units
SCF Done: -2761.64136001 Eh
Zero-point correction 0.512141 Eh
Thermal correction to Energy 0.546985 Eh
Thermal correction to Enthalpy 0.547929 Eh
Thermal correction to Gibbs Free Energy 0.444551 Eh
Sum of electronic and zero-point Energies -2761.129219 Eh
Sum of electronic and thermal Energies -2761.094375 Eh
Sum of electronic and thermal Enthalpies -2761.093431 Eh
Sum of electronic and thermal Free Energies -2761.196809 Eh

Spin

S^2

S**2 before annihilation = 2.6957

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 -6.6789 -7.7690 10.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4770 -184.7313 -206.3246 -2.1247 -3.1340 -5.3119

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