GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497058
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: -1147.67255093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 5.6948 0.9314 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768

JOB |

Energies

Energy Value Units
SCF Done: -1147.67255093 Eh
Zero-point correction 0.383279 Eh
Thermal correction to Energy 0.420134 Eh
Thermal correction to Enthalpy 0.421079 Eh
Thermal correction to Gibbs Free Energy 0.316025 Eh
Sum of electronic and zero-point Energies -1147.289272 Eh
Sum of electronic and thermal Energies -1147.252417 Eh
Sum of electronic and thermal Enthalpies -1147.251472 Eh
Sum of electronic and thermal Free Energies -1147.356526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 5.6948 0.9314 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768

JOB |

Energies

Energy Value Units
SCF Done: -1147.67255093 Eh

Energy Value Units
HF -1147.6725509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 5.6948 0.9314 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768

JOB |

Energies

Energy Value Units
SCF Done: -1147.67255093 Eh

Energy Value Units
HF -1147.6725509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 5.6948 0.9314 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768

JOB |

Energies

Energy Value Units
SCF Done: -1147.71277584 Eh

Energy Value Units
HF -1147.7127758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6213 5.5660 0.7665 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3869 -48.7954 -89.6731 -8.8359 10.4273 -8.4113

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