GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496236
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: -535.324321008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 -0.4934 1.2446 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7791 -40.3476 -53.9334 -2.2709 6.7189 1.8076

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Energies

Energy Value Units
SCF Done: -535.324321008 Eh
Zero-point correction 0.177128 Eh
Thermal correction to Energy 0.193496 Eh
Thermal correction to Enthalpy 0.194440 Eh
Thermal correction to Gibbs Free Energy 0.135363 Eh
Sum of electronic and zero-point Energies -535.147193 Eh
Sum of electronic and thermal Energies -535.130825 Eh
Sum of electronic and thermal Enthalpies -535.129881 Eh
Sum of electronic and thermal Free Energies -535.188958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 -0.4934 1.2446 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7792 -40.3476 -53.9334 -2.2709 6.7190 1.8076

JOB |

Energies

Energy Value Units
SCF Done: -535.324321008 Eh

Energy Value Units
HF -535.324321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 -0.4934 1.2446 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7791 -40.3476 -53.9334 -2.2709 6.7189 1.8076

JOB |

Energies

Energy Value Units
SCF Done: -535.324321008 Eh

Energy Value Units
HF -535.324321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 -0.4934 1.2446 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7791 -40.3476 -53.9334 -2.2709 6.7189 1.8076

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.346748190 Eh

Energy Value Units
HF -535.3467482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1492 -0.4728 1.1709 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5214 -40.1876 -53.0249 -2.2362 6.3401 1.6999

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