GENERAL INFO

Title: /15H2O/14H2O/water CONF352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496948
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: -1070.74270966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8618 -1.1334 7.7017 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001

JOB |

Energies

Energy Value Units
SCF Done: -1070.74270966 Eh
Zero-point correction 0.345368 Eh
Thermal correction to Energy 0.380646 Eh
Thermal correction to Enthalpy 0.381591 Eh
Thermal correction to Gibbs Free Energy 0.278764 Eh
Sum of electronic and zero-point Energies -1070.397341 Eh
Sum of electronic and thermal Energies -1070.362063 Eh
Sum of electronic and thermal Enthalpies -1070.361119 Eh
Sum of electronic and thermal Free Energies -1070.463946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8618 -1.1334 7.7017 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001

JOB |

Energies

Energy Value Units
SCF Done: -1070.74270966 Eh

Energy Value Units
HF -1070.7427097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8618 -1.1334 7.7017 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001

JOB |

Energies

Energy Value Units
SCF Done: -1070.74270966 Eh

Energy Value Units
HF -1070.7427097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8618 -1.1334 7.7017 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4682 -89.4401 -87.2135 17.1658 -13.5496 -4.0001

JOB |

Energies

Energy Value Units
SCF Done: -1070.77989525 Eh

Energy Value Units
HF -1070.7798952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8515 -1.0539 7.4084 7.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1360 -88.6124 -86.3252 16.6406 -13.3253 -4.0776

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