GENERAL INFO

Title: /15H2O/14H2O/water CONF309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496940
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: -1070.74131392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4551 4.2447 3.6900 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1663 -83.3820 -113.2463 -16.6609 -15.6312 -5.9904

JOB |

Energies

Energy Value Units
SCF Done: -1070.74131392 Eh
Zero-point correction 0.345586 Eh
Thermal correction to Energy 0.381073 Eh
Thermal correction to Enthalpy 0.382018 Eh
Thermal correction to Gibbs Free Energy 0.278066 Eh
Sum of electronic and zero-point Energies -1070.395728 Eh
Sum of electronic and thermal Energies -1070.360241 Eh
Sum of electronic and thermal Enthalpies -1070.359296 Eh
Sum of electronic and thermal Free Energies -1070.463248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4551 4.2447 3.6899 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1663 -83.3820 -113.2463 -16.6609 -15.6312 -5.9904

JOB |

Energies

Energy Value Units
SCF Done: -1070.74131392 Eh

Energy Value Units
HF -1070.7413139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4551 4.2447 3.6900 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1663 -83.3820 -113.2462 -16.6609 -15.6312 -5.9904

JOB |

Energies

Energy Value Units
SCF Done: -1070.74131392 Eh

Energy Value Units
HF -1070.7413139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4551 4.2447 3.6900 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1663 -83.3820 -113.2462 -16.6609 -15.6312 -5.9904

JOB |

Energies

Energy Value Units
SCF Done: -1070.77905040 Eh

Energy Value Units
HF -1070.7790504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4051 4.0661 3.5927 5.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1697 -82.5470 -111.4851 -16.2528 -15.0715 -5.9781

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