GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496018
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: -535.358306045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -2.1544 0.7243 2.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304

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Energies

Energy Value Units
SCF Done: -535.358306045 Eh
Zero-point correction 0.169719 Eh
Thermal correction to Energy 0.187209 Eh
Thermal correction to Enthalpy 0.188153 Eh
Thermal correction to Gibbs Free Energy 0.125430 Eh
Sum of electronic and zero-point Energies -535.188587 Eh
Sum of electronic and thermal Energies -535.171097 Eh
Sum of electronic and thermal Enthalpies -535.170153 Eh
Sum of electronic and thermal Free Energies -535.232876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -2.1544 0.7243 2.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304

JOB |

Energies

Energy Value Units
SCF Done: -535.358306045 Eh

Energy Value Units
HF -535.358306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -2.1544 0.7243 2.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304

JOB |

Energies

Energy Value Units
SCF Done: -535.358306045 Eh

Energy Value Units
HF -535.358306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -2.1544 0.7243 2.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.377430145 Eh

Energy Value Units
HF -535.3774301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8957 -2.0969 0.6981 2.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7615 -56.3618 -41.6562 -0.1587 -7.1770 -11.3544

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