GENERAL INFO

Title: /15H2O/15-agua/water CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496832
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: -1147.23002503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5450 2.2143 -3.8140 7.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8347 -108.5799 -92.0908 4.6266 3.8277 11.9377

JOB |

Energies

Energy Value Units
SCF Done: -1147.23002503 Eh
Zero-point correction 0.370693 Eh
Thermal correction to Energy 0.408239 Eh
Thermal correction to Enthalpy 0.409183 Eh
Thermal correction to Gibbs Free Energy 0.302370 Eh
Sum of electronic and zero-point Energies -1146.859332 Eh
Sum of electronic and thermal Energies -1146.821786 Eh
Sum of electronic and thermal Enthalpies -1146.820842 Eh
Sum of electronic and thermal Free Energies -1146.927656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5450 2.2143 -3.8140 7.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8347 -108.5799 -92.0909 4.6266 3.8277 11.9377

JOB |

Energies

Energy Value Units
SCF Done: -1147.23002503 Eh

Energy Value Units
HF -1147.230025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5450 2.2143 -3.8140 7.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8347 -108.5799 -92.0908 4.6266 3.8277 11.9377

JOB |

Energies

Energy Value Units
SCF Done: -1147.23002503 Eh

Energy Value Units
HF -1147.230025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5450 2.2143 -3.8140 7.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8347 -108.5799 -92.0908 4.6266 3.8277 11.9377

JOB |

Energies

Energy Value Units
SCF Done: -1147.26955933 Eh

Energy Value Units
HF -1147.2695593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3019 2.1665 -3.6638 6.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7200 -107.1190 -91.1576 4.6774 3.6043 11.5160

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