GENERAL INFO

Title: /Me/singlet TS6_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H31CoN2O4
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2761.71045633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 -8.2647 -0.9457 8.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7518 -190.0743 -188.4043 -4.9159 7.2639 1.0584

JOB |

Energies

Energy Value Units
SCF Done: -2761.71045633 Eh
Zero-point correction 0.516539 Eh
Thermal correction to Energy 0.549691 Eh
Thermal correction to Enthalpy 0.550635 Eh
Thermal correction to Gibbs Free Energy 0.454790 Eh
Sum of electronic and zero-point Energies -2761.193917 Eh
Sum of electronic and thermal Energies -2761.160765 Eh
Sum of electronic and thermal Enthalpies -2761.159821 Eh
Sum of electronic and thermal Free Energies -2761.255666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 -8.2647 -0.9457 8.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7518 -190.0743 -188.4043 -4.9159 7.2639 1.0584

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