GENERAL INFO

Title: /15H2O/14H2O/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496984
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: -1070.74694456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 -2.7091 0.3444 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1070.74694456 Eh
Zero-point correction 0.346079 Eh
Thermal correction to Energy 0.380810 Eh
Thermal correction to Enthalpy 0.381754 Eh
Thermal correction to Gibbs Free Energy 0.280533 Eh
Sum of electronic and zero-point Energies -1070.400866 Eh
Sum of electronic and thermal Energies -1070.366134 Eh
Sum of electronic and thermal Enthalpies -1070.365190 Eh
Sum of electronic and thermal Free Energies -1070.466412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 -2.7091 0.3444 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1070.74694456 Eh

Energy Value Units
HF -1070.7469446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 -2.7091 0.3444 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1070.74694456 Eh

Energy Value Units
HF -1070.7469446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 -2.7091 0.3444 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9701 -87.8096 -101.2319 -2.4168 -4.8183 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1070.78426769 Eh

Energy Value Units
HF -1070.7842677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2039 -2.6146 0.3037 3.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2975 -86.9287 -99.9921 -2.2482 -4.4794 -0.1412

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