GENERAL INFO

Title: /15H2O/14H2O/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496976
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
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: -1070.74567951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9212 2.1376 -0.9377 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3897 -89.3883 -102.3355 12.0125 -13.1473 -7.0021

JOB |

Energies

Energy Value Units
SCF Done: -1070.74567951 Eh
Zero-point correction 0.345821 Eh
Thermal correction to Energy 0.380628 Eh
Thermal correction to Enthalpy 0.381573 Eh
Thermal correction to Gibbs Free Energy 0.280240 Eh
Sum of electronic and zero-point Energies -1070.399859 Eh
Sum of electronic and thermal Energies -1070.365051 Eh
Sum of electronic and thermal Enthalpies -1070.364107 Eh
Sum of electronic and thermal Free Energies -1070.465439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9212 2.1376 -0.9377 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3897 -89.3883 -102.3355 12.0124 -13.1473 -7.0021

JOB |

Energies

Energy Value Units
SCF Done: -1070.74567951 Eh

Energy Value Units
HF -1070.7456795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9212 2.1376 -0.9377 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3897 -89.3883 -102.3355 12.0125 -13.1473 -7.0021

JOB |

Energies

Energy Value Units
SCF Done: -1070.74567951 Eh

Energy Value Units
HF -1070.7456795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9212 2.1376 -0.9377 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3897 -89.3883 -102.3355 12.0125 -13.1473 -7.0021

JOB |

Energies

Energy Value Units
SCF Done: -1070.78270582 Eh

Energy Value Units
HF -1070.7827058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8595 2.0774 -0.8586 5.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3209 -88.4862 -101.0313 11.8303 -12.7128 -6.7014

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