GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496010
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: -535.356729844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.2893 -2.0572 2.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818

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Energies

Energy Value Units
SCF Done: -535.356729844 Eh
Zero-point correction 0.169954 Eh
Thermal correction to Energy 0.188446 Eh
Thermal correction to Enthalpy 0.189390 Eh
Thermal correction to Gibbs Free Energy 0.123935 Eh
Sum of electronic and zero-point Energies -535.186776 Eh
Sum of electronic and thermal Energies -535.168284 Eh
Sum of electronic and thermal Enthalpies -535.167340 Eh
Sum of electronic and thermal Free Energies -535.232795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.2893 -2.0572 2.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818

JOB |

Energies

Energy Value Units
SCF Done: -535.356729844 Eh

Energy Value Units
HF -535.3567298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.2893 -2.0572 2.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818

JOB |

Energies

Energy Value Units
SCF Done: -535.356729844 Eh

Energy Value Units
HF -535.3567298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.2893 -2.0572 2.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.376364207 Eh

Energy Value Units
HF -535.3763642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 -0.2685 -1.9374 2.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3394 -42.8905 -50.3316 -9.2383 10.2177 6.3585

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