GENERAL INFO

Title: ts-34-pr-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280460
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C12H28Cl2MoO6
Calculation type: Geometry optimization TS
Method(s): UB3PW91
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1912.96207575 Eh
Zero-point correction 0.400389 Eh
Thermal correction to Energy 0.427590 Eh
Thermal correction to Enthalpy 0.428534 Eh
Thermal correction to Gibbs Free Energy 0.345788 Eh
Sum of electronic and zero-point Energies -1912.561686 Eh
Sum of electronic and thermal Energies -1912.534486 Eh
Sum of electronic and thermal Enthalpies -1912.533542 Eh
Sum of electronic and thermal Free Energies -1912.616288 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9109 4.4830 -0.0116 5.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1285 -155.8290 -160.0379 13.1284 -6.5938 3.4709

JOB |

Energies

Energy Value Units
SCF Done: -1912.96207575 Eh
Zero-point correction 0.400389 Eh
Thermal correction to Energy 0.427590 Eh
Thermal correction to Enthalpy 0.428534 Eh
Thermal correction to Gibbs Free Energy 0.345788 Eh
Sum of electronic and zero-point Energies -1912.561686 Eh
Sum of electronic and thermal Energies -1912.534486 Eh
Sum of electronic and thermal Enthalpies -1912.533542 Eh
Sum of electronic and thermal Free Energies -1912.616288 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9109 4.4830 -0.0116 5.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1283 -155.8290 -160.0379 13.1285 -6.5938 3.4708

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