GENERAL INFO

Title: /reaction_profile NaCo_TS-fix-ts-disp-f-tightb-reopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216831
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula:
Calculation type: Geometry optimization Structure
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -3655.40022351 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7590

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2849 -2.2712 1.9942 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.1902 -305.6320 -303.6067 -4.4015 -5.4491 -4.1980

JOB |

Energies

Energy Value Units
SCF Done: -3655.40022351 Eh
Zero-point correction 0.758607 Eh
Thermal correction to Energy 0.822164 Eh
Thermal correction to Enthalpy 0.823108 Eh
Thermal correction to Gibbs Free Energy 0.658742 Eh
Sum of electronic and zero-point Energies -3654.641617 Eh
Sum of electronic and thermal Energies -3654.578059 Eh
Sum of electronic and thermal Enthalpies -3654.577115 Eh
Sum of electronic and thermal Free Energies -3654.741482 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7590

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2849 -2.2712 1.9942 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.1902 -305.6320 -303.6067 -4.4015 -5.4491 -4.1980

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