GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496298
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: -535.322273382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 2.8001 -2.8693 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968

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Energies

Energy Value Units
SCF Done: -535.322273382 Eh
Zero-point correction 0.175889 Eh
Thermal correction to Energy 0.192908 Eh
Thermal correction to Enthalpy 0.193852 Eh
Thermal correction to Gibbs Free Energy 0.132171 Eh
Sum of electronic and zero-point Energies -535.146385 Eh
Sum of electronic and thermal Energies -535.129366 Eh
Sum of electronic and thermal Enthalpies -535.128421 Eh
Sum of electronic and thermal Free Energies -535.190102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 2.8001 -2.8693 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968

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Energies

Energy Value Units
SCF Done: -535.322273382 Eh

Energy Value Units
HF -535.3222734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 2.8001 -2.8693 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968

JOB |

Energies

Energy Value Units
SCF Done: -535.322273382 Eh

Energy Value Units
HF -535.3222734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 2.8001 -2.8693 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344331056 Eh

Energy Value Units
HF -535.3443311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 2.6628 -2.6941 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4924 -47.5837 -47.4273 -7.2154 3.9134 2.0397

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