GENERAL INFO

Title: /CO2_hydrogenation_pathway TS4b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485154
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH4Mo6O21Pt
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2150.88324311 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5012 -1.9426 1.5734 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.1418 -350.3231 -325.3577 -0.1978 -2.1731 -4.6747

JOB |

Energies

Energy Value Units
SCF Done: -2150.88324311 Eh
Zero-point correction 0.113317 Eh
Thermal correction to Energy 0.151670 Eh
Thermal correction to Enthalpy 0.152614 Eh
Thermal correction to Gibbs Free Energy 0.039275 Eh
Sum of electronic and zero-point Energies -2150.769926 Eh
Sum of electronic and thermal Energies -2150.731574 Eh
Sum of electronic and thermal Enthalpies -2150.730629 Eh
Sum of electronic and thermal Free Energies -2150.843968 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5012 -1.9426 1.5735 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.1417 -350.3234 -325.3579 -0.1978 -2.1731 -4.6747

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