GENERAL INFO

Title: /15H2O/14H2O/water CONF157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496896
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: -1070.74058214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 4.8788 -1.7132 5.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650

JOB |

Energies

Energy Value Units
SCF Done: -1070.74058214 Eh
Zero-point correction 0.346333 Eh
Thermal correction to Energy 0.381540 Eh
Thermal correction to Enthalpy 0.382484 Eh
Thermal correction to Gibbs Free Energy 0.280528 Eh
Sum of electronic and zero-point Energies -1070.394249 Eh
Sum of electronic and thermal Energies -1070.359043 Eh
Sum of electronic and thermal Enthalpies -1070.358098 Eh
Sum of electronic and thermal Free Energies -1070.460054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 4.8788 -1.7132 5.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650

JOB |

Energies

Energy Value Units
SCF Done: -1070.74058214 Eh

Energy Value Units
HF -1070.7405821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 4.8788 -1.7132 5.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650

JOB |

Energies

Energy Value Units
SCF Done: -1070.74058214 Eh

Energy Value Units
HF -1070.7405821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 4.8788 -1.7132 5.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2927 -100.2025 -95.7879 -2.6462 17.3912 -6.5650

JOB |

Energies

Energy Value Units
SCF Done: -1070.77855070 Eh

Energy Value Units
HF -1070.7785507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6741 4.6759 -1.5878 5.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9202 -98.8247 -94.6959 -3.0575 16.7199 -6.4432

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