GENERAL INFO

Title: /15H2O/14H2O/water CONF174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496902
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: -1070.74417448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 3.0864 -1.3921 5.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1586 -90.2440 -95.0367 14.4687 -7.0525 10.4718

JOB |

Energies

Energy Value Units
SCF Done: -1070.74417448 Eh
Zero-point correction 0.345445 Eh
Thermal correction to Energy 0.380452 Eh
Thermal correction to Enthalpy 0.381397 Eh
Thermal correction to Gibbs Free Energy 0.278877 Eh
Sum of electronic and zero-point Energies -1070.398730 Eh
Sum of electronic and thermal Energies -1070.363722 Eh
Sum of electronic and thermal Enthalpies -1070.362778 Eh
Sum of electronic and thermal Free Energies -1070.465297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 3.0864 -1.3921 5.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1585 -90.2440 -95.0367 14.4687 -7.0525 10.4718

JOB |

Energies

Energy Value Units
SCF Done: -1070.74417448 Eh

Energy Value Units
HF -1070.7441745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 3.0864 -1.3921 5.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1586 -90.2440 -95.0367 14.4687 -7.0525 10.4717

JOB |

Energies

Energy Value Units
SCF Done: -1070.74417448 Eh

Energy Value Units
HF -1070.7441745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 3.0864 -1.3921 5.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1586 -90.2440 -95.0367 14.4687 -7.0525 10.4717

JOB |

Energies

Energy Value Units
SCF Done: -1070.78109560 Eh

Energy Value Units
HF -1070.7810956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1341 3.0500 -1.3169 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8215 -89.3199 -93.8090 14.0390 -6.6782 10.0763

Report data Creative Commons License
This HTML file Creative Commons License