GENERAL INFO

Title: /reaction_profile NaCo_TS-fix-ts-disp-bb-noHHMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216832
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H36CoF5N2Si4Na
Calculation type: Geometry optimization Minimum
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: -2781.55294718 Eh

Spin

S^2

S**2 before annihilation = 3.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9896 -6.1325 3.5180 8.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1505 -216.4656 -220.2920 -5.3672 -0.2180 -5.8121

JOB |

Energies

Energy Value Units
SCF Done: -2781.55294718 Eh
Zero-point correction 0.514018 Eh
Thermal correction to Energy 0.560330 Eh
Thermal correction to Enthalpy 0.561274 Eh
Thermal correction to Gibbs Free Energy 0.433185 Eh
Sum of electronic and zero-point Energies -2781.038929 Eh
Sum of electronic and thermal Energies -2780.992617 Eh
Sum of electronic and thermal Enthalpies -2780.991673 Eh
Sum of electronic and thermal Free Energies -2781.119763 Eh

Spin

S^2

S**2 before annihilation = 3.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9896 -6.1325 3.5180 8.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1505 -216.4656 -220.2920 -5.3672 -0.2180 -5.8121

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