GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496240
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: -535.323069146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3002 0.9875 3.0662 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453

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Energies

Energy Value Units
SCF Done: -535.323069146 Eh
Zero-point correction 0.176515 Eh
Thermal correction to Energy 0.193189 Eh
Thermal correction to Enthalpy 0.194133 Eh
Thermal correction to Gibbs Free Energy 0.134271 Eh
Sum of electronic and zero-point Energies -535.146554 Eh
Sum of electronic and thermal Energies -535.129880 Eh
Sum of electronic and thermal Enthalpies -535.128936 Eh
Sum of electronic and thermal Free Energies -535.188798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3002 0.9875 3.0662 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453

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Energies

Energy Value Units
SCF Done: -535.323069146 Eh

Energy Value Units
HF -535.3230691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3002 0.9875 3.0662 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453

JOB |

Energies

Energy Value Units
SCF Done: -535.323069146 Eh

Energy Value Units
HF -535.3230691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3002 0.9875 3.0662 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344834225 Eh

Energy Value Units
HF -535.3448342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1273 0.9120 2.8379 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9326 -47.7008 -47.5097 1.0039 1.3899 -10.0052

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