GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497383
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: -688.763752273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7794 1.3225 0.2009 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550

JOB |

Energies

Energy Value Units
SCF Done: -688.763752273 Eh
Zero-point correction 0.231033 Eh
Thermal correction to Energy 0.254592 Eh
Thermal correction to Enthalpy 0.255536 Eh
Thermal correction to Gibbs Free Energy 0.177189 Eh
Sum of electronic and zero-point Energies -688.532719 Eh
Sum of electronic and thermal Energies -688.509160 Eh
Sum of electronic and thermal Enthalpies -688.508216 Eh
Sum of electronic and thermal Free Energies -688.586563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7794 1.3225 0.2009 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550

JOB |

Energies

Energy Value Units
SCF Done: -688.763752273 Eh

Energy Value Units
HF -688.7637523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7794 1.3225 0.2009 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550

JOB |

Energies

Energy Value Units
SCF Done: -688.763752273 Eh

Energy Value Units
HF -688.7637523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7794 1.3225 0.2009 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550

JOB |

Energies

Energy Value Units
SCF Done: -688.788237094 Eh

Energy Value Units
HF -688.7882371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7548 1.3102 0.1851 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
8.8865 -39.3255 -45.6461 12.2953 1.1114 5.2777

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