GENERAL INFO

Title: /15H2O/14H2O/water CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496882
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: -1070.74552666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -4.4463 6.0047 7.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292

JOB |

Energies

Energy Value Units
SCF Done: -1070.74552666 Eh
Zero-point correction 0.346464 Eh
Thermal correction to Energy 0.381164 Eh
Thermal correction to Enthalpy 0.382109 Eh
Thermal correction to Gibbs Free Energy 0.281429 Eh
Sum of electronic and zero-point Energies -1070.399062 Eh
Sum of electronic and thermal Energies -1070.364362 Eh
Sum of electronic and thermal Enthalpies -1070.363418 Eh
Sum of electronic and thermal Free Energies -1070.464098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -4.4463 6.0047 7.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292

JOB |

Energies

Energy Value Units
SCF Done: -1070.74552666 Eh

Energy Value Units
HF -1070.7455267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -4.4463 6.0047 7.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292

JOB |

Energies

Energy Value Units
SCF Done: -1070.74552666 Eh

Energy Value Units
HF -1070.7455267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -4.4463 6.0047 7.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292

JOB |

Energies

Energy Value Units
SCF Done: -1070.78266768 Eh

Energy Value Units
HF -1070.7826677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3956 -4.2495 5.8151 7.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0779 -77.0084 -106.1601 -1.2264 15.1880 -22.1685

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