GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497264
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: -688.292026344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 1.3304 -0.7932 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856

JOB |

Energies

Energy Value Units
SCF Done: -688.292026344 Eh
Zero-point correction 0.229458 Eh
Thermal correction to Energy 0.249989 Eh
Thermal correction to Enthalpy 0.250933 Eh
Thermal correction to Gibbs Free Energy 0.182607 Eh
Sum of electronic and zero-point Energies -688.062568 Eh
Sum of electronic and thermal Energies -688.042037 Eh
Sum of electronic and thermal Enthalpies -688.041093 Eh
Sum of electronic and thermal Free Energies -688.109420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 1.3304 -0.7932 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856

JOB |

Energies

Energy Value Units
SCF Done: -688.292026344 Eh

Energy Value Units
HF -688.2920263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 1.3304 -0.7932 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856

JOB |

Energies

Energy Value Units
SCF Done: -688.292026344 Eh

Energy Value Units
HF -688.2920263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 1.3304 -0.7932 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.318999533 Eh

Energy Value Units
HF -688.3189995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4335 1.2525 -0.7336 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9158 -55.9723 -56.3086 -0.8338 3.0935 0.6667

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