GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497026
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: -1147.67340551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0644 1.0404 7.4328 9.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3334 -79.9320 -90.4712 -0.8224 -7.4206 -4.4426

JOB |

Energies

Energy Value Units
SCF Done: -1147.67340551 Eh
Zero-point correction 0.383103 Eh
Thermal correction to Energy 0.419905 Eh
Thermal correction to Enthalpy 0.420849 Eh
Thermal correction to Gibbs Free Energy 0.314852 Eh
Sum of electronic and zero-point Energies -1147.290302 Eh
Sum of electronic and thermal Energies -1147.253500 Eh
Sum of electronic and thermal Enthalpies -1147.252556 Eh
Sum of electronic and thermal Free Energies -1147.358554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0644 1.0403 7.4328 9.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3334 -79.9320 -90.4712 -0.8224 -7.4206 -4.4426

JOB |

Energies

Energy Value Units
SCF Done: -1147.67340551 Eh

Energy Value Units
HF -1147.6734055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0644 1.0404 7.4328 9.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3334 -79.9320 -90.4712 -0.8225 -7.4206 -4.4426

JOB |

Energies

Energy Value Units
SCF Done: -1147.67340551 Eh

Energy Value Units
HF -1147.6734055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0644 1.0404 7.4328 9.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3334 -79.9320 -90.4712 -0.8225 -7.4206 -4.4426

JOB |

Energies

Energy Value Units
SCF Done: -1147.71319903 Eh

Energy Value Units
HF -1147.713199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8287 1.1099 7.0586 8.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7885 -79.0210 -89.1307 -0.5952 -6.9002 -4.2927

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