GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496304
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: -535.323230726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0064 -1.8006 1.8823 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233

JOB |

Energies

Energy Value Units
SCF Done: -535.323230726 Eh
Zero-point correction 0.176864 Eh
Thermal correction to Energy 0.193426 Eh
Thermal correction to Enthalpy 0.194370 Eh
Thermal correction to Gibbs Free Energy 0.134747 Eh
Sum of electronic and zero-point Energies -535.146367 Eh
Sum of electronic and thermal Energies -535.129805 Eh
Sum of electronic and thermal Enthalpies -535.128861 Eh
Sum of electronic and thermal Free Energies -535.188484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0064 -1.8006 1.8823 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233

JOB |

Energies

Energy Value Units
SCF Done: -535.323230726 Eh

Energy Value Units
HF -535.3232307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0064 -1.8006 1.8823 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233

JOB |

Energies

Energy Value Units
SCF Done: -535.323230726 Eh

Energy Value Units
HF -535.3232307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0064 -1.8006 1.8823 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345188604 Eh

Energy Value Units
HF -535.3451886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8020 -1.7152 1.7592 3.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6743 -38.0190 -49.4503 9.6530 1.4665 -6.0516

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