GENERAL INFO

Title: /15H2O/14H2O/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496886
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: -1070.74579729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 3.5888 -0.2949 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716

JOB |

Energies

Energy Value Units
SCF Done: -1070.74579729 Eh
Zero-point correction 0.345796 Eh
Thermal correction to Energy 0.380640 Eh
Thermal correction to Enthalpy 0.381584 Eh
Thermal correction to Gibbs Free Energy 0.280345 Eh
Sum of electronic and zero-point Energies -1070.400001 Eh
Sum of electronic and thermal Energies -1070.365157 Eh
Sum of electronic and thermal Enthalpies -1070.364213 Eh
Sum of electronic and thermal Free Energies -1070.465453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 3.5888 -0.2949 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716

JOB |

Energies

Energy Value Units
SCF Done: -1070.74579729 Eh

Energy Value Units
HF -1070.7457973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 3.5888 -0.2949 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716

JOB |

Energies

Energy Value Units
SCF Done: -1070.74579729 Eh

Energy Value Units
HF -1070.7457973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 3.5888 -0.2949 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716

JOB |

Energies

Energy Value Units
SCF Done: -1070.78256387 Eh

Energy Value Units
HF -1070.7825639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4242 3.4636 -0.2388 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8803 -92.2509 -91.5524 4.9229 4.4998 -5.2161

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