GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497427
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: 1 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: -688.769292897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4874 4.1943 0.0739 6.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -47.5587 -57.7572 -9.4936 8.7395 -9.7789

JOB |

Energies

Energy Value Units
SCF Done: -688.769292897 Eh
Zero-point correction 0.232851 Eh
Thermal correction to Energy 0.255425 Eh
Thermal correction to Enthalpy 0.256369 Eh
Thermal correction to Gibbs Free Energy 0.181933 Eh
Sum of electronic and zero-point Energies -688.536442 Eh
Sum of electronic and thermal Energies -688.513868 Eh
Sum of electronic and thermal Enthalpies -688.512923 Eh
Sum of electronic and thermal Free Energies -688.587360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4874 4.1943 0.0739 6.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8576 -47.5587 -57.7572 -9.4936 8.7395 -9.7789

JOB |

Energies

Energy Value Units
SCF Done: -688.769292897 Eh

Energy Value Units
HF -688.7692929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4874 4.1943 0.0739 6.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -47.5587 -57.7572 -9.4936 8.7395 -9.7789

JOB |

Energies

Energy Value Units
SCF Done: -688.769292897 Eh

Energy Value Units
HF -688.7692929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4874 4.1943 0.0739 6.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -47.5587 -57.7572 -9.4936 8.7395 -9.7789

JOB |

Energies

Energy Value Units
SCF Done: -688.793478290 Eh

Energy Value Units
HF -688.7934783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2548 3.9516 0.0758 6.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
13.8815 -47.0334 -56.9643 -8.8828 8.3667 -9.4472

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