GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497352
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: -688.292167459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 1.5496 -0.7493 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5097 -57.1618 -57.6462 1.4518 -4.9245 -0.1123

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Energies

Energy Value Units
SCF Done: -688.292167459 Eh
Zero-point correction 0.229513 Eh
Thermal correction to Energy 0.250041 Eh
Thermal correction to Enthalpy 0.250985 Eh
Thermal correction to Gibbs Free Energy 0.182734 Eh
Sum of electronic and zero-point Energies -688.062654 Eh
Sum of electronic and thermal Energies -688.042127 Eh
Sum of electronic and thermal Enthalpies -688.041183 Eh
Sum of electronic and thermal Free Energies -688.109433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 1.5496 -0.7493 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5097 -57.1618 -57.6462 1.4518 -4.9245 -0.1123

JOB |

Energies

Energy Value Units
SCF Done: -688.292167459 Eh

Energy Value Units
HF -688.2921675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 1.5496 -0.7493 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5097 -57.1619 -57.6462 1.4518 -4.9245 -0.1123

JOB |

Energies

Energy Value Units
SCF Done: -688.292167459 Eh

Energy Value Units
HF -688.2921675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 1.5496 -0.7493 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5097 -57.1619 -57.6462 1.4518 -4.9245 -0.1123

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.319088890 Eh

Energy Value Units
HF -688.3190889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5163 1.4590 -0.6835 1.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2225 -56.6223 -57.1168 1.3234 -4.6172 -0.1143

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