GENERAL INFO

Title: /Me/singlet TS5_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216967
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 1

JOB |

Energies

Energy Value Units
SCF Done: -2761.66322761 Eh

Spin

S^2

S**2 before annihilation = 0.7296

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 -9.6305 -2.8518 10.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5639 -186.9496 -196.6133 -4.2707 -4.7332 -4.3200

JOB |

Energies

Energy Value Units
SCF Done: -2761.66322761 Eh
Zero-point correction 0.515213 Eh
Thermal correction to Energy 0.548598 Eh
Thermal correction to Enthalpy 0.549542 Eh
Thermal correction to Gibbs Free Energy 0.453327 Eh
Sum of electronic and zero-point Energies -2761.148015 Eh
Sum of electronic and thermal Energies -2761.114630 Eh
Sum of electronic and thermal Enthalpies -2761.113686 Eh
Sum of electronic and thermal Free Energies -2761.209900 Eh

Spin

S^2

S**2 before annihilation = 0.7296

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 -9.6305 -2.8518 10.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5639 -186.9496 -196.6133 -4.2707 -4.7332 -4.3200

Report data Creative Commons License
This HTML file Creative Commons License