GENERAL INFO

Title: /15H2O/14H2O/water CONF178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496904
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: -1070.74338980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -0.5896 3.6302 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511

JOB |

Energies

Energy Value Units
SCF Done: -1070.74338980 Eh
Zero-point correction 0.345410 Eh
Thermal correction to Energy 0.380866 Eh
Thermal correction to Enthalpy 0.381811 Eh
Thermal correction to Gibbs Free Energy 0.278364 Eh
Sum of electronic and zero-point Energies -1070.397980 Eh
Sum of electronic and thermal Energies -1070.362523 Eh
Sum of electronic and thermal Enthalpies -1070.361579 Eh
Sum of electronic and thermal Free Energies -1070.465025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -0.5896 3.6302 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511

JOB |

Energies

Energy Value Units
SCF Done: -1070.74338980 Eh

Energy Value Units
HF -1070.7433898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -0.5896 3.6302 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511

JOB |

Energies

Energy Value Units
SCF Done: -1070.74338980 Eh

Energy Value Units
HF -1070.7433898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -0.5896 3.6302 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4111 -125.7735 -91.0211 8.6930 -6.6608 -33.3511

JOB |

Energies

Energy Value Units
SCF Done: -1070.78108298 Eh

Energy Value Units
HF -1070.781083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 -0.5695 3.5130 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2098 -123.4561 -89.8015 8.3445 -6.3886 -32.0806

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