GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497346
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: -688.771510158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 -0.7852 -0.8262 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476

JOB |

Energies

Energy Value Units
SCF Done: -688.771510158 Eh
Zero-point correction 0.233973 Eh
Thermal correction to Energy 0.255789 Eh
Thermal correction to Enthalpy 0.256733 Eh
Thermal correction to Gibbs Free Energy 0.185691 Eh
Sum of electronic and zero-point Energies -688.537537 Eh
Sum of electronic and thermal Energies -688.515721 Eh
Sum of electronic and thermal Enthalpies -688.514777 Eh
Sum of electronic and thermal Free Energies -688.585819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 -0.7852 -0.8262 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476

JOB |

Energies

Energy Value Units
SCF Done: -688.771510158 Eh

Energy Value Units
HF -688.7715102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 -0.7852 -0.8262 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476

JOB |

Energies

Energy Value Units
SCF Done: -688.771510158 Eh

Energy Value Units
HF -688.7715102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 -0.7852 -0.8262 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476

JOB |

Energies

Energy Value Units
SCF Done: -688.795788842 Eh

Energy Value Units
HF -688.7957888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 -0.8035 -0.8695 1.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2227 -49.2787 -50.5088 -9.7481 18.2916 9.9813

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