GENERAL INFO

Title: /cluster_C_6-311++G2d2p/deprotonated Int1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471836
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3998.18874705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2436.1473 -1126.1042 -2308.9449 3540.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-309325.7664 -66545.4372 -277903.0126 -142677.1996 -292686.2778 -135481.4681

JOB |

Energies

Energy Value Units
SCF Done: -3998.18874705 Eh
Zero-point correction 0.452255 Eh
Thermal correction to Energy 0.495128 Eh
Thermal correction to Enthalpy 0.496072 Eh
Thermal correction to Gibbs Free Energy 0.375681 Eh
Sum of electronic and zero-point Energies -3997.736492 Eh
Sum of electronic and thermal Energies -3997.693619 Eh
Sum of electronic and thermal Enthalpies -3997.692675 Eh
Sum of electronic and thermal Free Energies -3997.813066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2436.1473 -1126.1042 -2308.9449 3540.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-309325.7688 -66545.4375 -277903.0107 -142677.2004 -292686.2779 -135481.4679

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