GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496120
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: -535.361007408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8286 -0.8184 1.2584 7.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444

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Energies

Energy Value Units
SCF Done: -535.361007408 Eh
Zero-point correction 0.170853 Eh
Thermal correction to Energy 0.188635 Eh
Thermal correction to Enthalpy 0.189579 Eh
Thermal correction to Gibbs Free Energy 0.126346 Eh
Sum of electronic and zero-point Energies -535.190155 Eh
Sum of electronic and thermal Energies -535.172372 Eh
Sum of electronic and thermal Enthalpies -535.171428 Eh
Sum of electronic and thermal Free Energies -535.234662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8286 -0.8184 1.2584 7.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444

JOB |

Energies

Energy Value Units
SCF Done: -535.361007408 Eh

Energy Value Units
HF -535.3610074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8286 -0.8184 1.2584 7.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444

JOB |

Energies

Energy Value Units
SCF Done: -535.361007408 Eh

Energy Value Units
HF -535.3610074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8286 -0.8184 1.2584 7.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380208355 Eh

Energy Value Units
HF -535.3802084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5112 -0.7661 1.2588 7.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0247 -63.9288 -33.5196 3.3413 -8.0018 -3.8099

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