GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496352
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

JOB |

Energies

Energy Value Units
SCF Done: -535.320833366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5358 2.0753 -3.3615 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2357 -42.2683 -45.4206 2.8552 5.9809 4.2263

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Energies

Energy Value Units
SCF Done: -535.320833366 Eh
Zero-point correction 0.175836 Eh
Thermal correction to Energy 0.192944 Eh
Thermal correction to Enthalpy 0.193888 Eh
Thermal correction to Gibbs Free Energy 0.132080 Eh
Sum of electronic and zero-point Energies -535.144998 Eh
Sum of electronic and thermal Energies -535.127890 Eh
Sum of electronic and thermal Enthalpies -535.126945 Eh
Sum of electronic and thermal Free Energies -535.188754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5358 2.0753 -3.3615 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2357 -42.2683 -45.4206 2.8552 5.9809 4.2263

JOB |

Energies

Energy Value Units
SCF Done: -535.320833366 Eh

Energy Value Units
HF -535.3208334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5358 2.0753 -3.3615 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2356 -42.2683 -45.4206 2.8552 5.9809 4.2263

JOB |

Energies

Energy Value Units
SCF Done: -535.320833366 Eh

Energy Value Units
HF -535.3208334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5358 2.0753 -3.3615 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2356 -42.2683 -45.4206 2.8552 5.9809 4.2263

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.342894884 Eh

Energy Value Units
HF -535.3428949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5208 1.9908 -3.1290 3.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8872 -41.9844 -44.9973 2.7538 5.5932 3.9682

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