GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497268
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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

JOB |

Energies

Energy Value Units
SCF Done: -688.287234677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4703 0.1812 -0.7820 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708

JOB |

Energies

Energy Value Units
SCF Done: -688.287234677 Eh
Zero-point correction 0.228865 Eh
Thermal correction to Energy 0.249922 Eh
Thermal correction to Enthalpy 0.250866 Eh
Thermal correction to Gibbs Free Energy 0.181129 Eh
Sum of electronic and zero-point Energies -688.058370 Eh
Sum of electronic and thermal Energies -688.037313 Eh
Sum of electronic and thermal Enthalpies -688.036368 Eh
Sum of electronic and thermal Free Energies -688.106105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4703 0.1812 -0.7820 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708

JOB |

Energies

Energy Value Units
SCF Done: -688.287234677 Eh

Energy Value Units
HF -688.2872347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4703 0.1812 -0.7820 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708

JOB |

Energies

Energy Value Units
SCF Done: -688.287234677 Eh

Energy Value Units
HF -688.2872347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4703 0.1812 -0.7820 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1163 -54.2864 -59.2075 -1.4760 -1.3534 2.8708

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -688.314352442 Eh

Energy Value Units
HF -688.3143524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2748 0.1720 -0.6953 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6529 -53.9535 -58.6877 -1.4578 -1.3079 2.8126

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