GENERAL INFO

Title: /15H2O/15-agua/water CONF183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496750
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: 0 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: -1147.22810933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 0.3243 1.1487 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6897 -94.7595 -99.1651 7.6040 -2.0300 3.7236

JOB |

Energies

Energy Value Units
SCF Done: -1147.22810933 Eh
Zero-point correction 0.370464 Eh
Thermal correction to Energy 0.408122 Eh
Thermal correction to Enthalpy 0.409066 Eh
Thermal correction to Gibbs Free Energy 0.301078 Eh
Sum of electronic and zero-point Energies -1146.857645 Eh
Sum of electronic and thermal Energies -1146.819988 Eh
Sum of electronic and thermal Enthalpies -1146.819044 Eh
Sum of electronic and thermal Free Energies -1146.927032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 0.3243 1.1487 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6896 -94.7595 -99.1651 7.6040 -2.0300 3.7236

JOB |

Energies

Energy Value Units
SCF Done: -1147.22810933 Eh

Energy Value Units
HF -1147.2281093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 0.3243 1.1487 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6897 -94.7595 -99.1651 7.6040 -2.0300 3.7236

JOB |

Energies

Energy Value Units
SCF Done: -1147.22810933 Eh

Energy Value Units
HF -1147.2281093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 0.3243 1.1487 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6897 -94.7595 -99.1651 7.6040 -2.0300 3.7236

JOB |

Energies

Energy Value Units
SCF Done: -1147.26783393 Eh

Energy Value Units
HF -1147.2678339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 0.2895 1.1633 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8146 -93.8883 -97.9619 7.0925 -1.7642 3.6759

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