GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497282
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

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: -688.326093694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 -0.3382 1.8733 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599

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Energies

Energy Value Units
SCF Done: -688.326093694 Eh
Zero-point correction 0.221176 Eh
Thermal correction to Energy 0.243936 Eh
Thermal correction to Enthalpy 0.244880 Eh
Thermal correction to Gibbs Free Energy 0.170898 Eh
Sum of electronic and zero-point Energies -688.104917 Eh
Sum of electronic and thermal Energies -688.082158 Eh
Sum of electronic and thermal Enthalpies -688.081214 Eh
Sum of electronic and thermal Free Energies -688.155196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 -0.3382 1.8733 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599

JOB |

Energies

Energy Value Units
SCF Done: -688.326093694 Eh

Energy Value Units
HF -688.3260937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 -0.3382 1.8733 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599

JOB |

Energies

Energy Value Units
SCF Done: -688.326093694 Eh

Energy Value Units
HF -688.3260937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 -0.3382 1.8733 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.350659497 Eh

Energy Value Units
HF -688.3506595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1134 -0.3253 1.8666 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4740 -49.2350 -74.3817 -10.7353 1.9416 1.9760

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