GENERAL INFO

Title: /15H2O/15-agua/water CONF777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496838
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: -1147.22778559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1916 -4.2131 -5.1697 8.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1649 -110.8930 -85.5918 -15.3801 7.4238 0.5426

JOB |

Energies

Energy Value Units
SCF Done: -1147.22778559 Eh
Zero-point correction 0.370541 Eh
Thermal correction to Energy 0.408235 Eh
Thermal correction to Enthalpy 0.409179 Eh
Thermal correction to Gibbs Free Energy 0.300661 Eh
Sum of electronic and zero-point Energies -1146.857245 Eh
Sum of electronic and thermal Energies -1146.819550 Eh
Sum of electronic and thermal Enthalpies -1146.818606 Eh
Sum of electronic and thermal Free Energies -1146.927124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1916 -4.2131 -5.1697 8.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1649 -110.8930 -85.5918 -15.3801 7.4238 0.5426

JOB |

Energies

Energy Value Units
SCF Done: -1147.22778559 Eh

Energy Value Units
HF -1147.2277856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1916 -4.2131 -5.1697 8.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1649 -110.8930 -85.5918 -15.3801 7.4238 0.5426

JOB |

Energies

Energy Value Units
SCF Done: -1147.22778559 Eh

Energy Value Units
HF -1147.2277856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1916 -4.2131 -5.1697 8.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1649 -110.8930 -85.5918 -15.3801 7.4238 0.5426

JOB |

Energies

Energy Value Units
SCF Done: -1147.26773564 Eh

Energy Value Units
HF -1147.2677356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0339 -4.0167 -4.9852 8.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2791 -109.1602 -84.8199 -14.9343 7.0591 0.3843

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