GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496012
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -535.358236537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 -5.3018 0.1074 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9497 -63.6045 -36.1354 -12.1530 1.6776 5.7003

JOB |

Energies

Energy Value Units
SCF Done: -535.358236537 Eh
Zero-point correction 0.170448 Eh
Thermal correction to Energy 0.188564 Eh
Thermal correction to Enthalpy 0.189508 Eh
Thermal correction to Gibbs Free Energy 0.124853 Eh
Sum of electronic and zero-point Energies -535.187788 Eh
Sum of electronic and thermal Energies -535.169673 Eh
Sum of electronic and thermal Enthalpies -535.168729 Eh
Sum of electronic and thermal Free Energies -535.233384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 -5.3018 0.1074 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9497 -63.6045 -36.1353 -12.1530 1.6776 5.7003

JOB |

Energies

Energy Value Units
SCF Done: -535.358236537 Eh

Energy Value Units
HF -535.3582365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 -5.3018 0.1074 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9497 -63.6045 -36.1353 -12.1530 1.6776 5.7003

JOB |

Energies

Energy Value Units
SCF Done: -535.358236537 Eh

Energy Value Units
HF -535.3582365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 -5.3018 0.1074 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9497 -63.6045 -36.1353 -12.1530 1.6776 5.7003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.377427895 Eh

Energy Value Units
HF -535.3774279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 -5.0635 0.1231 5.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2648 -62.3508 -35.9948 -11.5330 1.6361 5.3232

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