GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497340
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: -688.770322734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 0.5363 1.8662 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051

JOB |

Energies

Energy Value Units
SCF Done: -688.770322734 Eh
Zero-point correction 0.233880 Eh
Thermal correction to Energy 0.255923 Eh
Thermal correction to Enthalpy 0.256867 Eh
Thermal correction to Gibbs Free Energy 0.184672 Eh
Sum of electronic and zero-point Energies -688.536443 Eh
Sum of electronic and thermal Energies -688.514400 Eh
Sum of electronic and thermal Enthalpies -688.513456 Eh
Sum of electronic and thermal Free Energies -688.585651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 0.5363 1.8662 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051

JOB |

Energies

Energy Value Units
SCF Done: -688.770322734 Eh

Energy Value Units
HF -688.7703227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 0.5363 1.8662 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051

JOB |

Energies

Energy Value Units
SCF Done: -688.770322734 Eh

Energy Value Units
HF -688.7703227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 0.5363 1.8662 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1569 -51.3321 -50.2907 2.1276 -4.2308 6.1051

JOB |

Energies

Energy Value Units
SCF Done: -688.795164286 Eh

Energy Value Units
HF -688.7951643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8080 0.4008 1.8654 2.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0970 -50.4050 -49.5739 2.1472 -3.9957 5.8531

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