GENERAL INFO

Title: Mo-1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H40MoN2O2P2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1795.74903391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 8.5479 10.1751 13.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2486 -181.6528 -210.3099 -0.0710 0.0287 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1795.74903391 Eh
Zero-point correction 0.572772 Eh
Thermal correction to Energy 0.627491 Eh
Thermal correction to Enthalpy 0.628672 Eh
Thermal correction to Gibbs Free Energy 0.480582 Eh
Sum of electronic and zero-point Energies -1795.176262 Eh
Sum of electronic and thermal Energies -1795.121543 Eh
Sum of electronic and thermal Enthalpies -1795.120362 Eh
Sum of electronic and thermal Free Energies -1795.268452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 8.5479 10.1751 13.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2486 -181.6528 -210.3099 -0.0710 0.0287 -0.0117

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