GENERAL INFO

Title: /15H2O/14H2O/water CONF228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496916
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: -1070.74316576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0411 3.2457 -7.3187 8.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052

JOB |

Energies

Energy Value Units
SCF Done: -1070.74316576 Eh
Zero-point correction 0.345807 Eh
Thermal correction to Energy 0.380912 Eh
Thermal correction to Enthalpy 0.381857 Eh
Thermal correction to Gibbs Free Energy 0.279424 Eh
Sum of electronic and zero-point Energies -1070.397359 Eh
Sum of electronic and thermal Energies -1070.362253 Eh
Sum of electronic and thermal Enthalpies -1070.361309 Eh
Sum of electronic and thermal Free Energies -1070.463741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0411 3.2457 -7.3188 8.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052

JOB |

Energies

Energy Value Units
SCF Done: -1070.74316576 Eh

Energy Value Units
HF -1070.7431658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0411 3.2457 -7.3188 8.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052

JOB |

Energies

Energy Value Units
SCF Done: -1070.74316576 Eh

Energy Value Units
HF -1070.7431658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0411 3.2457 -7.3188 8.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1607 -84.1847 -97.0053 -16.2511 -4.1829 7.1052

JOB |

Energies

Energy Value Units
SCF Done: -1070.78023298 Eh

Energy Value Units
HF -1070.780233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 3.1182 -7.0222 7.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5218 -83.4109 -95.7668 -15.6424 -4.2308 6.9066

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