GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496268
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: -535.322185326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6184 0.9063 0.0033 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655

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Energies

Energy Value Units
SCF Done: -535.322185326 Eh
Zero-point correction 0.176083 Eh
Thermal correction to Energy 0.193073 Eh
Thermal correction to Enthalpy 0.194017 Eh
Thermal correction to Gibbs Free Energy 0.132473 Eh
Sum of electronic and zero-point Energies -535.146102 Eh
Sum of electronic and thermal Energies -535.129112 Eh
Sum of electronic and thermal Enthalpies -535.128168 Eh
Sum of electronic and thermal Free Energies -535.189712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6184 0.9063 0.0033 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655

JOB |

Energies

Energy Value Units
SCF Done: -535.322185326 Eh

Energy Value Units
HF -535.3221853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6184 0.9063 0.0033 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655

JOB |

Energies

Energy Value Units
SCF Done: -535.322185326 Eh

Energy Value Units
HF -535.3221853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6184 0.9063 0.0033 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2985 -34.7270 -53.4499 -4.0303 -2.0770 1.5655

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344132561 Eh

Energy Value Units
HF -535.3441326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6409 0.8204 -0.0193 1.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9399 -34.7621 -52.6591 -3.8155 -1.9077 1.4523

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