GENERAL INFO

Title: /15H2O/15-agua/water CONF181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496748
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: -1147.22704712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5778 -4.8058 -1.5019 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6211 -102.0596 -109.1738 10.1647 -1.7756 7.7616

JOB |

Energies

Energy Value Units
SCF Done: -1147.22704712 Eh
Zero-point correction 0.371657 Eh
Thermal correction to Energy 0.409156 Eh
Thermal correction to Enthalpy 0.410100 Eh
Thermal correction to Gibbs Free Energy 0.302762 Eh
Sum of electronic and zero-point Energies -1146.855390 Eh
Sum of electronic and thermal Energies -1146.817892 Eh
Sum of electronic and thermal Enthalpies -1146.816947 Eh
Sum of electronic and thermal Free Energies -1146.924285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5778 -4.8058 -1.5019 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6211 -102.0596 -109.1739 10.1647 -1.7756 7.7616

JOB |

Energies

Energy Value Units
SCF Done: -1147.22704712 Eh

Energy Value Units
HF -1147.2270471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5778 -4.8058 -1.5019 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6210 -102.0596 -109.1738 10.1647 -1.7756 7.7616

JOB |

Energies

Energy Value Units
SCF Done: -1147.22704712 Eh

Energy Value Units
HF -1147.2270471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5778 -4.8058 -1.5019 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6210 -102.0596 -109.1738 10.1647 -1.7756 7.7616

JOB |

Energies

Energy Value Units
SCF Done: -1147.26718924 Eh

Energy Value Units
HF -1147.2671892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 -4.6472 -1.4758 5.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2649 -100.4952 -107.6574 9.8161 -1.7980 7.6298

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