GENERAL INFO

Title: /15H2O/15-agua/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496734
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: -1147.22980443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 1.3259 0.8519 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -1147.22980443 Eh
Zero-point correction 0.370658 Eh
Thermal correction to Energy 0.408281 Eh
Thermal correction to Enthalpy 0.409225 Eh
Thermal correction to Gibbs Free Energy 0.301000 Eh
Sum of electronic and zero-point Energies -1146.859147 Eh
Sum of electronic and thermal Energies -1146.821523 Eh
Sum of electronic and thermal Enthalpies -1146.820579 Eh
Sum of electronic and thermal Free Energies -1146.928805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 1.3259 0.8519 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -1147.22980443 Eh

Energy Value Units
HF -1147.2298044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 1.3259 0.8519 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -1147.22980443 Eh

Energy Value Units
HF -1147.2298044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 1.3259 0.8519 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -1147.26949377 Eh

Energy Value Units
HF -1147.2694938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7527 1.2992 0.8536 1.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0253 -104.7799 -105.2968 -17.8536 2.2095 -1.4310

Report data Creative Commons License
This HTML file Creative Commons License