GENERAL INFO

Title: /15H2O/14H2O/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496932
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: -1070.74515719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -0.1507 -0.7004 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330

JOB |

Energies

Energy Value Units
SCF Done: -1070.74515719 Eh
Zero-point correction 0.346328 Eh
Thermal correction to Energy 0.381043 Eh
Thermal correction to Enthalpy 0.381988 Eh
Thermal correction to Gibbs Free Energy 0.281580 Eh
Sum of electronic and zero-point Energies -1070.398830 Eh
Sum of electronic and thermal Energies -1070.364114 Eh
Sum of electronic and thermal Enthalpies -1070.363170 Eh
Sum of electronic and thermal Free Energies -1070.463577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -0.1507 -0.7004 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330

JOB |

Energies

Energy Value Units
SCF Done: -1070.74515719 Eh

Energy Value Units
HF -1070.7451572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -0.1507 -0.7004 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330

JOB |

Energies

Energy Value Units
SCF Done: -1070.74515719 Eh

Energy Value Units
HF -1070.7451572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -0.1507 -0.7004 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330

JOB |

Energies

Energy Value Units
SCF Done: -1070.78232090 Eh

Energy Value Units
HF -1070.7823209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 -0.1628 -0.6920 1.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6133 -101.2743 -96.8752 -0.7833 -9.4555 -8.0870

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