GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497385
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -688.763711432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2412 0.5577 -0.0610 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
9.1270 -36.5023 -48.0444 15.4462 1.1021 4.9773

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Energies

Energy Value Units
SCF Done: -688.763711432 Eh
Zero-point correction 0.231228 Eh
Thermal correction to Energy 0.254698 Eh
Thermal correction to Enthalpy 0.255642 Eh
Thermal correction to Gibbs Free Energy 0.177164 Eh
Sum of electronic and zero-point Energies -688.532484 Eh
Sum of electronic and thermal Energies -688.509014 Eh
Sum of electronic and thermal Enthalpies -688.508069 Eh
Sum of electronic and thermal Free Energies -688.586548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2412 0.5577 -0.0610 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
9.1270 -36.5023 -48.0444 15.4462 1.1021 4.9773

JOB |

Energies

Energy Value Units
SCF Done: -688.763711432 Eh

Energy Value Units
HF -688.7637114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2412 0.5577 -0.0610 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
9.1270 -36.5023 -48.0445 15.4462 1.1021 4.9773

JOB |

Energies

Energy Value Units
SCF Done: -688.763711432 Eh

Energy Value Units
HF -688.7637114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2412 0.5577 -0.0610 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
9.1270 -36.5023 -48.0445 15.4462 1.1021 4.9773

JOB |

Energies

Energy Value Units
SCF Done: -688.788194892 Eh

Energy Value Units
HF -688.7881949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2449 0.5865 -0.0702 3.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
8.4048 -36.5096 -47.6172 14.7606 0.9503 4.8218

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