GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497587
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

JOB |

Energies

Energy Value Units
SCF Done: -688.663527657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 1.2935 1.3361 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -688.663527657 Eh
Zero-point correction 0.240147 Eh
Thermal correction to Energy 0.261177 Eh
Thermal correction to Enthalpy 0.262121 Eh
Thermal correction to Gibbs Free Energy 0.192117 Eh
Sum of electronic and zero-point Energies -688.423381 Eh
Sum of electronic and thermal Energies -688.402351 Eh
Sum of electronic and thermal Enthalpies -688.401406 Eh
Sum of electronic and thermal Free Energies -688.471410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 1.2935 1.3361 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -688.663527657 Eh

Energy Value Units
HF -688.6635277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 1.2935 1.3361 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -688.663527657 Eh

Energy Value Units
HF -688.6635277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 1.2935 1.3361 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -688.690292152 Eh

Energy Value Units
HF -688.6902922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3410 1.1696 1.1817 1.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
1.6576 -33.8222 -57.5130 -0.8138 3.0612 2.2481

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