GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497274
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: -688.288007063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2097 -0.3750 0.6457 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908

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Energies

Energy Value Units
SCF Done: -688.288007063 Eh
Zero-point correction 0.228892 Eh
Thermal correction to Energy 0.249732 Eh
Thermal correction to Enthalpy 0.250676 Eh
Thermal correction to Gibbs Free Energy 0.181743 Eh
Sum of electronic and zero-point Energies -688.059115 Eh
Sum of electronic and thermal Energies -688.038275 Eh
Sum of electronic and thermal Enthalpies -688.037331 Eh
Sum of electronic and thermal Free Energies -688.106264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2097 -0.3750 0.6457 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908

JOB |

Energies

Energy Value Units
SCF Done: -688.288007063 Eh

Energy Value Units
HF -688.2880071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2097 -0.3750 0.6457 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908

JOB |

Energies

Energy Value Units
SCF Done: -688.288007063 Eh

Energy Value Units
HF -688.2880071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2097 -0.3750 0.6457 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.315244626 Eh

Energy Value Units
HF -688.3152446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0981 -0.3797 0.5815 1.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3041 -62.4392 -36.0649 1.3770 5.1720 -3.5974

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