GENERAL INFO

Title: /15H2O/15-agua/water CONF550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496826
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: -1147.22961533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2311 1.0564 1.9768 2.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6068 -95.5306 -93.5402 17.7584 19.7479 44.4487

JOB |

Energies

Energy Value Units
SCF Done: -1147.22961533 Eh
Zero-point correction 0.370840 Eh
Thermal correction to Energy 0.408077 Eh
Thermal correction to Enthalpy 0.409021 Eh
Thermal correction to Gibbs Free Energy 0.302390 Eh
Sum of electronic and zero-point Energies -1146.858776 Eh
Sum of electronic and thermal Energies -1146.821538 Eh
Sum of electronic and thermal Enthalpies -1146.820594 Eh
Sum of electronic and thermal Free Energies -1146.927225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2311 1.0564 1.9768 2.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6068 -95.5306 -93.5402 17.7584 19.7479 44.4487

JOB |

Energies

Energy Value Units
SCF Done: -1147.22961533 Eh

Energy Value Units
HF -1147.2296153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2311 1.0564 1.9768 2.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6067 -95.5306 -93.5402 17.7584 19.7479 44.4487

JOB |

Energies

Energy Value Units
SCF Done: -1147.22961533 Eh

Energy Value Units
HF -1147.2296153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2311 1.0564 1.9768 2.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6067 -95.5306 -93.5402 17.7584 19.7479 44.4487

JOB |

Energies

Energy Value Units
SCF Done: -1147.26921365 Eh

Energy Value Units
HF -1147.2692137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2301 0.9513 1.8850 2.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0587 -94.4966 -92.5415 17.1370 18.9684 42.9441

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