GENERAL INFO

Title: /15H2O/14H2O/water CONF243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496924
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: -1070.74334979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9554 3.6154 -0.4782 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773

JOB |

Energies

Energy Value Units
SCF Done: -1070.74334979 Eh
Zero-point correction 0.345358 Eh
Thermal correction to Energy 0.380461 Eh
Thermal correction to Enthalpy 0.381405 Eh
Thermal correction to Gibbs Free Energy 0.278796 Eh
Sum of electronic and zero-point Energies -1070.397992 Eh
Sum of electronic and thermal Energies -1070.362889 Eh
Sum of electronic and thermal Enthalpies -1070.361945 Eh
Sum of electronic and thermal Free Energies -1070.464554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9554 3.6154 -0.4782 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773

JOB |

Energies

Energy Value Units
SCF Done: -1070.74334979 Eh

Energy Value Units
HF -1070.7433498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9554 3.6154 -0.4782 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773

JOB |

Energies

Energy Value Units
SCF Done: -1070.74334979 Eh

Energy Value Units
HF -1070.7433498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9554 3.6154 -0.4782 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773

JOB |

Energies

Energy Value Units
SCF Done: -1070.78029497 Eh

Energy Value Units
HF -1070.780295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8709 3.5169 -0.4671 4.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3638 -96.6064 -95.6420 -2.2186 12.4625 2.1437

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