GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496198
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: -535.361110037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7875 -3.4639 -1.4195 7.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020

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Energies

Energy Value Units
SCF Done: -535.361110037 Eh
Zero-point correction 0.171013 Eh
Thermal correction to Energy 0.188715 Eh
Thermal correction to Enthalpy 0.189659 Eh
Thermal correction to Gibbs Free Energy 0.126592 Eh
Sum of electronic and zero-point Energies -535.190097 Eh
Sum of electronic and thermal Energies -535.172395 Eh
Sum of electronic and thermal Enthalpies -535.171451 Eh
Sum of electronic and thermal Free Energies -535.234519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7875 -3.4639 -1.4195 7.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020

JOB |

Energies

Energy Value Units
SCF Done: -535.361110037 Eh

Energy Value Units
HF -535.36111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7875 -3.4639 -1.4195 7.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020

JOB |

Energies

Energy Value Units
SCF Done: -535.361110037 Eh

Energy Value Units
HF -535.36111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7875 -3.4639 -1.4195 7.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380278763 Eh

Energy Value Units
HF -535.3802788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4905 -3.3556 -1.4110 7.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9884 -61.9435 -32.8464 5.2731 5.5501 4.5192

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