GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497272
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: -688.292134422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 1.6161 1.0015 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8503 -57.8403 -56.0758 -1.8364 -4.3869 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -688.292134422 Eh
Zero-point correction 0.229520 Eh
Thermal correction to Energy 0.250045 Eh
Thermal correction to Enthalpy 0.250989 Eh
Thermal correction to Gibbs Free Energy 0.182731 Eh
Sum of electronic and zero-point Energies -688.062615 Eh
Sum of electronic and thermal Energies -688.042090 Eh
Sum of electronic and thermal Enthalpies -688.041145 Eh
Sum of electronic and thermal Free Energies -688.109403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 1.6161 1.0015 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8503 -57.8402 -56.0758 -1.8364 -4.3869 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -688.292134422 Eh

Energy Value Units
HF -688.2921344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 1.6161 1.0015 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8503 -57.8403 -56.0758 -1.8364 -4.3869 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -688.292134422 Eh

Energy Value Units
HF -688.2921344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 1.6161 1.0015 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8503 -57.8403 -56.0758 -1.8364 -4.3869 -0.4587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.319135354 Eh

Energy Value Units
HF -688.3191354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 1.5207 0.9243 1.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4136 -57.2615 -55.6178 -1.6875 -4.1068 -0.4109

Report data Creative Commons License
This HTML file Creative Commons License