GENERAL INFO

Title: /CO2_hydrogenation_pathway CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485181
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH5Mo6O20Pt
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2076.28341384 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 -1.3979 2.4784 2.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.3231 -356.1852 -308.3423 3.0673 0.4247 0.1250

JOB |

Energies

Energy Value Units
SCF Done: -2076.28341384 Eh
Zero-point correction 0.125903 Eh
Thermal correction to Energy 0.163214 Eh
Thermal correction to Enthalpy 0.164158 Eh
Thermal correction to Gibbs Free Energy 0.053200 Eh
Sum of electronic and zero-point Energies -2076.157511 Eh
Sum of electronic and thermal Energies -2076.120200 Eh
Sum of electronic and thermal Enthalpies -2076.119255 Eh
Sum of electronic and thermal Free Energies -2076.230214 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 -1.3978 2.4784 2.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.3237 -356.1857 -308.3425 3.0672 0.4250 0.1251

Report data Creative Commons License
This HTML file Creative Commons License