GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497318
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: -688.767403697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 1.5849 3.4025 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685

JOB |

Energies

Energy Value Units
SCF Done: -688.767403697 Eh
Zero-point correction 0.231600 Eh
Thermal correction to Energy 0.254483 Eh
Thermal correction to Enthalpy 0.255427 Eh
Thermal correction to Gibbs Free Energy 0.179544 Eh
Sum of electronic and zero-point Energies -688.535804 Eh
Sum of electronic and thermal Energies -688.512921 Eh
Sum of electronic and thermal Enthalpies -688.511976 Eh
Sum of electronic and thermal Free Energies -688.587860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 1.5849 3.4025 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685

JOB |

Energies

Energy Value Units
SCF Done: -688.767403697 Eh

Energy Value Units
HF -688.7674037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 1.5849 3.4025 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685

JOB |

Energies

Energy Value Units
SCF Done: -688.767403697 Eh

Energy Value Units
HF -688.7674037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 1.5849 3.4025 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685

JOB |

Energies

Energy Value Units
SCF Done: -688.791758911 Eh

Energy Value Units
HF -688.7917589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1260 1.6113 3.3100 4.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3366 -40.9453 -44.3484 -1.3219 12.8042 5.8936

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