GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497270
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: -688.292026176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 1.3316 -0.7910 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859

JOB |

Energies

Energy Value Units
SCF Done: -688.292026176 Eh
Zero-point correction 0.229459 Eh
Thermal correction to Energy 0.249991 Eh
Thermal correction to Enthalpy 0.250935 Eh
Thermal correction to Gibbs Free Energy 0.182606 Eh
Sum of electronic and zero-point Energies -688.062567 Eh
Sum of electronic and thermal Energies -688.042035 Eh
Sum of electronic and thermal Enthalpies -688.041091 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
-0.4556 1.3316 -0.7910 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859

JOB |

Energies

Energy Value Units
SCF Done: -688.292026176 Eh

Energy Value Units
HF -688.2920262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 1.3316 -0.7910 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859

JOB |

Energies

Energy Value Units
SCF Done: -688.292026176 Eh

Energy Value Units
HF -688.2920262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 1.3316 -0.7910 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.319000664 Eh

Energy Value Units
HF -688.3190007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4325 1.2535 -0.7316 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9195 -55.9673 -56.3144 -0.8338 3.0982 0.6670

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