GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/deprotonated_gas Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478693
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

JOB |

Energies

Energy Value Units
SCF Done: -3997.66946974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2013.2850 -2555.5147 -2382.1637 4032.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-211512.5798 -340483.5014 -295845.1308 -267902.3761 -249562.1267 -316895.9134

JOB |

Energies

Energy Value Units
SCF Done: -3997.66946974 Eh
Zero-point correction 0.449779 Eh
Thermal correction to Energy 0.493176 Eh
Thermal correction to Enthalpy 0.494120 Eh
Thermal correction to Gibbs Free Energy 0.371305 Eh
Sum of electronic and zero-point Energies -3997.219690 Eh
Sum of electronic and thermal Energies -3997.176294 Eh
Sum of electronic and thermal Enthalpies -3997.175349 Eh
Sum of electronic and thermal Free Energies -3997.298165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2013.2850 -2555.5147 -2382.1637 4032.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-211512.5788 -340483.5011 -295845.1328 -267902.3753 -249562.1269 -316895.9143

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