GENERAL INFO

Title: /15H2O/15-agua/water CONF255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496770
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: -1147.22588786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6800 -2.8086 -3.7748 9.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365

JOB |

Energies

Energy Value Units
SCF Done: -1147.22588786 Eh
Zero-point correction 0.371289 Eh
Thermal correction to Energy 0.409195 Eh
Thermal correction to Enthalpy 0.410139 Eh
Thermal correction to Gibbs Free Energy 0.302742 Eh
Sum of electronic and zero-point Energies -1146.854599 Eh
Sum of electronic and thermal Energies -1146.816693 Eh
Sum of electronic and thermal Enthalpies -1146.815749 Eh
Sum of electronic and thermal Free Energies -1146.923146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6800 -2.8086 -3.7748 9.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365

JOB |

Energies

Energy Value Units
SCF Done: -1147.22588786 Eh

Energy Value Units
HF -1147.2258879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6800 -2.8086 -3.7748 9.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365

JOB |

Energies

Energy Value Units
SCF Done: -1147.22588786 Eh

Energy Value Units
HF -1147.2258879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6800 -2.8086 -3.7748 9.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365

JOB |

Energies

Energy Value Units
SCF Done: -1147.26600973 Eh

Energy Value Units
HF -1147.2660097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3275 -2.7009 -3.5963 9.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7936 -110.8077 -91.0147 1.8641 8.3487 11.7116

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