GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496152
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

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Energies

Energy Value Units
SCF Done: -535.359596227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 -5.9749 0.7792 6.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107

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Energies

Energy Value Units
SCF Done: -535.359596227 Eh
Zero-point correction 0.170005 Eh
Thermal correction to Energy 0.188223 Eh
Thermal correction to Enthalpy 0.189167 Eh
Thermal correction to Gibbs Free Energy 0.123267 Eh
Sum of electronic and zero-point Energies -535.189591 Eh
Sum of electronic and thermal Energies -535.171373 Eh
Sum of electronic and thermal Enthalpies -535.170429 Eh
Sum of electronic and thermal Free Energies -535.236330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 -5.9749 0.7792 6.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107

JOB |

Energies

Energy Value Units
SCF Done: -535.359596227 Eh

Energy Value Units
HF -535.3595962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 -5.9749 0.7792 6.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107

JOB |

Energies

Energy Value Units
SCF Done: -535.359596227 Eh

Energy Value Units
HF -535.3595962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 -5.9749 0.7792 6.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378473368 Eh

Energy Value Units
HF -535.3784734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6302 -5.7704 0.7749 5.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8689 -53.3025 -43.0748 -4.8603 -6.5105 -9.2017

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