GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF TS2Co
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315096
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H27CoF10NO
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2241.77521586 Eh

Spin

S^2

S**2 before annihilation = 3.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -0.4788 3.9816 4.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9360 -215.1688 -222.2043 -0.9990 -2.1511 -17.5278

JOB |

Energies

Energy Value Units
SCF Done: -2241.77521586 Eh
Zero-point correction 0.491415 Eh
Thermal correction to Energy 0.529514 Eh
Thermal correction to Enthalpy 0.530458 Eh
Thermal correction to Gibbs Free Energy 0.418773 Eh
Sum of electronic and zero-point Energies -2241.283801 Eh
Sum of electronic and thermal Energies -2241.245702 Eh
Sum of electronic and thermal Enthalpies -2241.244758 Eh
Sum of electronic and thermal Free Energies -2241.356443 Eh

Spin

S^2

S**2 before annihilation = 3.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -0.4788 3.9816 4.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9360 -215.1688 -222.2043 -0.9990 -2.1511 -17.5278

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