GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497342
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: -688.764482698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 -1.2648 -4.1501 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674

JOB |

Energies

Energy Value Units
SCF Done: -688.764482698 Eh
Zero-point correction 0.231063 Eh
Thermal correction to Energy 0.254796 Eh
Thermal correction to Enthalpy 0.255740 Eh
Thermal correction to Gibbs Free Energy 0.176621 Eh
Sum of electronic and zero-point Energies -688.533419 Eh
Sum of electronic and thermal Energies -688.509687 Eh
Sum of electronic and thermal Enthalpies -688.508743 Eh
Sum of electronic and thermal Free Energies -688.587862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 -1.2648 -4.1501 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674

JOB |

Energies

Energy Value Units
SCF Done: -688.764482698 Eh

Energy Value Units
HF -688.7644827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 -1.2648 -4.1501 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674

JOB |

Energies

Energy Value Units
SCF Done: -688.764482698 Eh

Energy Value Units
HF -688.7644827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 -1.2648 -4.1501 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674

JOB |

Energies

Energy Value Units
SCF Done: -688.788948478 Eh

Energy Value Units
HF -688.7889485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5447 -1.1077 -3.9289 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8037 -50.2143 -46.3005 15.5731 -10.8145 -2.1355

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