GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496082
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: -535.361009240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1341 -1.8486 4.0425 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340

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Energies

Energy Value Units
SCF Done: -535.361009240 Eh
Zero-point correction 0.171016 Eh
Thermal correction to Energy 0.188728 Eh
Thermal correction to Enthalpy 0.189672 Eh
Thermal correction to Gibbs Free Energy 0.126546 Eh
Sum of electronic and zero-point Energies -535.189993 Eh
Sum of electronic and thermal Energies -535.172281 Eh
Sum of electronic and thermal Enthalpies -535.171337 Eh
Sum of electronic and thermal Free Energies -535.234463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1341 -1.8486 4.0425 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340

JOB |

Energies

Energy Value Units
SCF Done: -535.361009240 Eh

Energy Value Units
HF -535.3610092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1341 -1.8486 4.0425 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340

JOB |

Energies

Energy Value Units
SCF Done: -535.361009240 Eh

Energy Value Units
HF -535.3610092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1341 -1.8486 4.0425 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380179909 Eh

Energy Value Units
HF -535.3801799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9563 -1.7444 3.8932 6.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6400 -63.0781 -41.0137 0.8453 -3.7853 -4.5479

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