GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496168
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: -535.320270205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 -5.6760 -3.7285 6.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033

JOB |

Energies

Energy Value Units
SCF Done: -535.320270205 Eh
Zero-point correction 0.176298 Eh
Thermal correction to Energy 0.193165 Eh
Thermal correction to Enthalpy 0.194110 Eh
Thermal correction to Gibbs Free Energy 0.133765 Eh
Sum of electronic and zero-point Energies -535.143972 Eh
Sum of electronic and thermal Energies -535.127105 Eh
Sum of electronic and thermal Enthalpies -535.126161 Eh
Sum of electronic and thermal Free Energies -535.186505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 -5.6760 -3.7285 6.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033

JOB |

Energies

Energy Value Units
SCF Done: -535.320270205 Eh

Energy Value Units
HF -535.3202702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 -5.6760 -3.7285 6.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033

JOB |

Energies

Energy Value Units
SCF Done: -535.320270205 Eh

Energy Value Units
HF -535.3202702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 -5.6760 -3.7285 6.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.342403190 Eh

Energy Value Units
HF -535.3424032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 -5.3114 -3.4628 6.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1071 -46.9464 -49.1908 -0.3458 5.6415 3.4902

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