GENERAL INFO

Title: /15H2O/15-agua/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496768
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: -1147.22886453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 2.4657 1.5511 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7623 -94.8782 -115.4447 8.6900 -0.3762 -0.5690

JOB |

Energies

Energy Value Units
SCF Done: -1147.22886453 Eh
Zero-point correction 0.370919 Eh
Thermal correction to Energy 0.408451 Eh
Thermal correction to Enthalpy 0.409395 Eh
Thermal correction to Gibbs Free Energy 0.302426 Eh
Sum of electronic and zero-point Energies -1146.857946 Eh
Sum of electronic and thermal Energies -1146.820414 Eh
Sum of electronic and thermal Enthalpies -1146.819470 Eh
Sum of electronic and thermal Free Energies -1146.926439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 2.4657 1.5511 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7623 -94.8782 -115.4447 8.6900 -0.3762 -0.5691

JOB |

Energies

Energy Value Units
SCF Done: -1147.22886453 Eh

Energy Value Units
HF -1147.2288645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 2.4657 1.5511 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7623 -94.8782 -115.4447 8.6900 -0.3761 -0.5690

JOB |

Energies

Energy Value Units
SCF Done: -1147.22886453 Eh

Energy Value Units
HF -1147.2288645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 2.4657 1.5511 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7623 -94.8782 -115.4447 8.6900 -0.3761 -0.5690

JOB |

Energies

Energy Value Units
SCF Done: -1147.26839545 Eh

Energy Value Units
HF -1147.2683955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2475 2.4414 1.4189 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8059 -93.7336 -113.6854 8.5042 -0.5567 -0.3700

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