GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496180
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: -535.322836933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 2.2151 -0.3005 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8415 -48.3155 -36.8873 0.5261 -5.1309 3.7184

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Energies

Energy Value Units
SCF Done: -535.322836933 Eh
Zero-point correction 0.176545 Eh
Thermal correction to Energy 0.193439 Eh
Thermal correction to Enthalpy 0.194383 Eh
Thermal correction to Gibbs Free Energy 0.134127 Eh
Sum of electronic and zero-point Energies -535.146292 Eh
Sum of electronic and thermal Energies -535.129398 Eh
Sum of electronic and thermal Enthalpies -535.128454 Eh
Sum of electronic and thermal Free Energies -535.188710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 2.2151 -0.3005 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8415 -48.3156 -36.8873 0.5261 -5.1309 3.7184

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Energies

Energy Value Units
SCF Done: -535.322836933 Eh

Energy Value Units
HF -535.3228369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 2.2151 -0.3005 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8415 -48.3155 -36.8873 0.5261 -5.1309 3.7184

JOB |

Energies

Energy Value Units
SCF Done: -535.322836933 Eh

Energy Value Units
HF -535.3228369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 2.2151 -0.3005 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8415 -48.3155 -36.8873 0.5261 -5.1309 3.7184

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344605125 Eh

Energy Value Units
HF -535.3446051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1641 2.0328 -0.2781 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2285 -47.8071 -36.9101 0.4207 -4.7665 3.5185

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