GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497314
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: -688.770598778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6745 3.9907 -0.3731 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -688.770598778 Eh
Zero-point correction 0.232591 Eh
Thermal correction to Energy 0.254949 Eh
Thermal correction to Enthalpy 0.255893 Eh
Thermal correction to Gibbs Free Energy 0.183488 Eh
Sum of electronic and zero-point Energies -688.538008 Eh
Sum of electronic and thermal Energies -688.515650 Eh
Sum of electronic and thermal Enthalpies -688.514705 Eh
Sum of electronic and thermal Free Energies -688.587111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6745 3.9907 -0.3731 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -688.770598778 Eh

Energy Value Units
HF -688.7705988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6745 3.9907 -0.3731 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -688.770598778 Eh

Energy Value Units
HF -688.7705988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6745 3.9907 -0.3731 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6510 -26.6084 -70.0712 -2.4897 9.2772 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -688.794875683 Eh

Energy Value Units
HF -688.7948757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 3.7597 -0.3467 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8258 -26.7791 -68.8994 -2.3004 8.8057 -0.1366

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