GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496176
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: -535.320097568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 3.4356 -1.6372 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582

JOB |

Energies

Energy Value Units
SCF Done: -535.320097568 Eh
Zero-point correction 0.175424 Eh
Thermal correction to Energy 0.192747 Eh
Thermal correction to Enthalpy 0.193691 Eh
Thermal correction to Gibbs Free Energy 0.130956 Eh
Sum of electronic and zero-point Energies -535.144674 Eh
Sum of electronic and thermal Energies -535.127351 Eh
Sum of electronic and thermal Enthalpies -535.126407 Eh
Sum of electronic and thermal Free Energies -535.189142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 3.4356 -1.6372 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582

JOB |

Energies

Energy Value Units
SCF Done: -535.320097568 Eh

Energy Value Units
HF -535.3200976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 3.4356 -1.6372 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582

JOB |

Energies

Energy Value Units
SCF Done: -535.320097568 Eh

Energy Value Units
HF -535.3200976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 3.4356 -1.6372 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.341804547 Eh

Energy Value Units
HF -535.3418045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5430 3.2362 -1.5308 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7923 -40.4047 -50.2045 -2.7781 5.3266 3.0388

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