GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497008
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: 1 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: -1147.67253129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9619 3.9153 4.9714 9.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1147.67253129 Eh
Zero-point correction 0.382864 Eh
Thermal correction to Energy 0.419596 Eh
Thermal correction to Enthalpy 0.420540 Eh
Thermal correction to Gibbs Free Energy 0.315105 Eh
Sum of electronic and zero-point Energies -1147.289667 Eh
Sum of electronic and thermal Energies -1147.252935 Eh
Sum of electronic and thermal Enthalpies -1147.251991 Eh
Sum of electronic and thermal Free Energies -1147.357427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9619 3.9153 4.9714 9.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1147.67253129 Eh

Energy Value Units
HF -1147.6725313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9619 3.9153 4.9714 9.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1147.67253129 Eh

Energy Value Units
HF -1147.6725313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9619 3.9153 4.9714 9.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1147.71253544 Eh

Energy Value Units
HF -1147.7125354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5755 3.7795 4.7316 8.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1610 -87.3824 -86.0093 25.6139 4.3052 5.2569

Report data Creative Commons License
This HTML file Creative Commons License