GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/protonated_gas_SPTOPT PROT-Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478700
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -3998.40037257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1520.0662 -1918.7148 -1785.6595 3029.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-160754.9604 -255891.2729 -221707.8879 -202409.7415 -188300.6140 -237758.4435

JOB |

Energies

Energy Value Units
SCF Done: -3998.40037256 Eh
Zero-point correction 0.465213 Eh
Thermal correction to Energy 0.507751 Eh
Thermal correction to Enthalpy 0.508695 Eh
Thermal correction to Gibbs Free Energy 0.391107 Eh
Sum of electronic and zero-point Energies -3997.935159 Eh
Sum of electronic and thermal Energies -3997.892622 Eh
Sum of electronic and thermal Enthalpies -3997.891678 Eh
Sum of electronic and thermal Free Energies -3998.009266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1520.0662 -1918.7148 -1785.6595 3029.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-160754.9617 -255891.2745 -221707.8880 -202409.7430 -188300.6148 -237758.4444

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