GENERAL INFO

Title: /15H2O/15-agua/water CONF294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496784
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: -1147.22766910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 0.3053 -4.2910 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299

JOB |

Energies

Energy Value Units
SCF Done: -1147.22766910 Eh
Zero-point correction 0.370738 Eh
Thermal correction to Energy 0.408281 Eh
Thermal correction to Enthalpy 0.409226 Eh
Thermal correction to Gibbs Free Energy 0.300925 Eh
Sum of electronic and zero-point Energies -1146.856931 Eh
Sum of electronic and thermal Energies -1146.819388 Eh
Sum of electronic and thermal Enthalpies -1146.818444 Eh
Sum of electronic and thermal Free Energies -1146.926744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 0.3053 -4.2910 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299

JOB |

Energies

Energy Value Units
SCF Done: -1147.22766910 Eh

Energy Value Units
HF -1147.2276691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 0.3053 -4.2910 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299

JOB |

Energies

Energy Value Units
SCF Done: -1147.22766910 Eh

Energy Value Units
HF -1147.2276691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 0.3053 -4.2910 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299

JOB |

Energies

Energy Value Units
SCF Done: -1147.26776541 Eh

Energy Value Units
HF -1147.2677654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 0.2186 -4.1346 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3812 -94.9147 -106.3669 -11.9642 11.8976 23.5284

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