GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495996
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: -535.359589252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 -4.8289 -2.4615 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852

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Energies

Energy Value Units
SCF Done: -535.359589252 Eh
Zero-point correction 0.170095 Eh
Thermal correction to Energy 0.188266 Eh
Thermal correction to Enthalpy 0.189211 Eh
Thermal correction to Gibbs Free Energy 0.123560 Eh
Sum of electronic and zero-point Energies -535.189494 Eh
Sum of electronic and thermal Energies -535.171323 Eh
Sum of electronic and thermal Enthalpies -535.170379 Eh
Sum of electronic and thermal Free Energies -535.236029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 -4.8289 -2.4615 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852

JOB |

Energies

Energy Value Units
SCF Done: -535.359589252 Eh

Energy Value Units
HF -535.3595893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 -4.8289 -2.4615 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852

JOB |

Energies

Energy Value Units
SCF Done: -535.359589252 Eh

Energy Value Units
HF -535.3595893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 -4.8289 -2.4615 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378483580 Eh

Energy Value Units
HF -535.3784836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1700 -4.6850 -2.3010 5.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7350 -51.9328 -36.0098 7.3815 -1.5391 -12.7114

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