GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496196
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: -535.356645514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3846 2.7450 3.4789 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645

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Energies

Energy Value Units
SCF Done: -535.356645514 Eh
Zero-point correction 0.169999 Eh
Thermal correction to Energy 0.188586 Eh
Thermal correction to Enthalpy 0.189530 Eh
Thermal correction to Gibbs Free Energy 0.123292 Eh
Sum of electronic and zero-point Energies -535.186646 Eh
Sum of electronic and thermal Energies -535.168060 Eh
Sum of electronic and thermal Enthalpies -535.167116 Eh
Sum of electronic and thermal Free Energies -535.233354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3846 2.7450 3.4789 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645

JOB |

Energies

Energy Value Units
SCF Done: -535.356645514 Eh

Energy Value Units
HF -535.3566455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3846 2.7450 3.4789 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645

JOB |

Energies

Energy Value Units
SCF Done: -535.356645514 Eh

Energy Value Units
HF -535.3566455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3846 2.7450 3.4789 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.376171708 Eh

Energy Value Units
HF -535.3761717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2613 2.6732 3.3499 5.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5343 -45.1344 -52.3064 -7.2618 6.6253 -1.8356

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