GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497044
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: -1147.67201893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 -3.6189 5.4929 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239

JOB |

Energies

Energy Value Units
SCF Done: -1147.67201893 Eh
Zero-point correction 0.383369 Eh
Thermal correction to Energy 0.420192 Eh
Thermal correction to Enthalpy 0.421136 Eh
Thermal correction to Gibbs Free Energy 0.316351 Eh
Sum of electronic and zero-point Energies -1147.288650 Eh
Sum of electronic and thermal Energies -1147.251827 Eh
Sum of electronic and thermal Enthalpies -1147.250883 Eh
Sum of electronic and thermal Free Energies -1147.355668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 -3.6189 5.4929 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239

JOB |

Energies

Energy Value Units
SCF Done: -1147.67201893 Eh

Energy Value Units
HF -1147.6720189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 -3.6189 5.4929 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239

JOB |

Energies

Energy Value Units
SCF Done: -1147.67201893 Eh

Energy Value Units
HF -1147.6720189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 -3.6189 5.4929 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239

JOB |

Energies

Energy Value Units
SCF Done: -1147.71243580 Eh

Energy Value Units
HF -1147.7124358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 -3.5115 5.2496 6.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1123 -59.4865 -89.7980 -23.8844 19.6684 -2.4443

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