GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496300
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: -535.322377030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8315 0.9440 1.7988 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877

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Energies

Energy Value Units
SCF Done: -535.322377030 Eh
Zero-point correction 0.176064 Eh
Thermal correction to Energy 0.193015 Eh
Thermal correction to Enthalpy 0.193959 Eh
Thermal correction to Gibbs Free Energy 0.131965 Eh
Sum of electronic and zero-point Energies -535.146313 Eh
Sum of electronic and thermal Energies -535.129362 Eh
Sum of electronic and thermal Enthalpies -535.128418 Eh
Sum of electronic and thermal Free Energies -535.190412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8315 0.9440 1.7988 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877

JOB |

Energies

Energy Value Units
SCF Done: -535.322377030 Eh

Energy Value Units
HF -535.322377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8315 0.9440 1.7988 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877

JOB |

Energies

Energy Value Units
SCF Done: -535.322377030 Eh

Energy Value Units
HF -535.322377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8315 0.9440 1.7988 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344332978 Eh

Energy Value Units
HF -535.344333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6305 0.8537 1.6714 4.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5831 -54.9367 -39.6588 1.9925 -1.7101 -2.4482

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