GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497350
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: -688.292035098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 1.2903 0.6677 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118

JOB |

Energies

Energy Value Units
SCF Done: -688.292035098 Eh
Zero-point correction 0.229469 Eh
Thermal correction to Energy 0.249996 Eh
Thermal correction to Enthalpy 0.250940 Eh
Thermal correction to Gibbs Free Energy 0.182633 Eh
Sum of electronic and zero-point Energies -688.062566 Eh
Sum of electronic and thermal Energies -688.042039 Eh
Sum of electronic and thermal Enthalpies -688.041095 Eh
Sum of electronic and thermal Free Energies -688.109402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 1.2903 0.6677 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118

JOB |

Energies

Energy Value Units
SCF Done: -688.292035098 Eh

Energy Value Units
HF -688.2920351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 1.2903 0.6677 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118

JOB |

Energies

Energy Value Units
SCF Done: -688.292035098 Eh

Energy Value Units
HF -688.2920351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 1.2903 0.6677 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.318983832 Eh

Energy Value Units
HF -688.3189838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 1.2167 0.6151 1.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1840 -55.9793 -57.0202 0.8386 5.2645 -0.7915

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