GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496210
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -535.357214760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 -1.8451 2.0799 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021

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Energies

Energy Value Units
SCF Done: -535.357214760 Eh
Zero-point correction 0.170264 Eh
Thermal correction to Energy 0.187675 Eh
Thermal correction to Enthalpy 0.188619 Eh
Thermal correction to Gibbs Free Energy 0.126516 Eh
Sum of electronic and zero-point Energies -535.186950 Eh
Sum of electronic and thermal Energies -535.169540 Eh
Sum of electronic and thermal Enthalpies -535.168595 Eh
Sum of electronic and thermal Free Energies -535.230698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 -1.8451 2.0799 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021

JOB |

Energies

Energy Value Units
SCF Done: -535.357214760 Eh

Energy Value Units
HF -535.3572148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 -1.8451 2.0799 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021

JOB |

Energies

Energy Value Units
SCF Done: -535.357214760 Eh

Energy Value Units
HF -535.3572148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 -1.8451 2.0799 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.376981867 Eh

Energy Value Units
HF -535.3769819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9384 -1.7326 1.9820 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3309 -40.5839 -55.3893 -14.3080 -0.2519 10.4032

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