GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497038
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: -1147.66571278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 -7.2056 3.6070 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501

JOB |

Energies

Energy Value Units
SCF Done: -1147.66571278 Eh
Zero-point correction 0.380000 Eh
Thermal correction to Energy 0.419059 Eh
Thermal correction to Enthalpy 0.420003 Eh
Thermal correction to Gibbs Free Energy 0.306567 Eh
Sum of electronic and zero-point Energies -1147.285713 Eh
Sum of electronic and thermal Energies -1147.246654 Eh
Sum of electronic and thermal Enthalpies -1147.245710 Eh
Sum of electronic and thermal Free Energies -1147.359146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 -7.2056 3.6071 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501

JOB |

Energies

Energy Value Units
SCF Done: -1147.66571278 Eh

Energy Value Units
HF -1147.6657128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 -7.2056 3.6070 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501

JOB |

Energies

Energy Value Units
SCF Done: -1147.66571278 Eh

Energy Value Units
HF -1147.6657128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 -7.2056 3.6070 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501

JOB |

Energies

Energy Value Units
SCF Done: -1147.70535954 Eh

Energy Value Units
HF -1147.7053595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2127 -6.9209 3.4316 7.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0525 -74.8775 -50.5416 -11.1221 -10.2151 8.7170

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