GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497459
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: -688.767915134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4240 2.7541 -0.4286 7.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212

JOB |

Energies

Energy Value Units
SCF Done: -688.767915134 Eh
Zero-point correction 0.231196 Eh
Thermal correction to Energy 0.254358 Eh
Thermal correction to Enthalpy 0.255303 Eh
Thermal correction to Gibbs Free Energy 0.176209 Eh
Sum of electronic and zero-point Energies -688.536720 Eh
Sum of electronic and thermal Energies -688.513557 Eh
Sum of electronic and thermal Enthalpies -688.512613 Eh
Sum of electronic and thermal Free Energies -688.591706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4240 2.7541 -0.4286 7.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212

JOB |

Energies

Energy Value Units
SCF Done: -688.767915134 Eh

Energy Value Units
HF -688.7679151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4240 2.7541 -0.4286 7.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212

JOB |

Energies

Energy Value Units
SCF Done: -688.767915134 Eh

Energy Value Units
HF -688.7679151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4240 2.7541 -0.4286 7.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4565 -30.1020 -55.3111 -14.8978 3.1157 1.6212

JOB |

Energies

Energy Value Units
SCF Done: -688.792255989 Eh

Energy Value Units
HF -688.792256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0933 2.6770 -0.4563 6.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6351 -30.1368 -54.6043 -14.1323 2.8859 1.5424

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