GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497517
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: -688.657954581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9918 0.2858 2.0650 4.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347

JOB |

Energies

Energy Value Units
SCF Done: -688.657954581 Eh
Zero-point correction 0.236844 Eh
Thermal correction to Energy 0.259691 Eh
Thermal correction to Enthalpy 0.260635 Eh
Thermal correction to Gibbs Free Energy 0.183754 Eh
Sum of electronic and zero-point Energies -688.421111 Eh
Sum of electronic and thermal Energies -688.398263 Eh
Sum of electronic and thermal Enthalpies -688.397319 Eh
Sum of electronic and thermal Free Energies -688.474201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9918 0.2858 2.0650 4.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347

JOB |

Energies

Energy Value Units
SCF Done: -688.657954581 Eh

Energy Value Units
HF -688.6579546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9918 0.2858 2.0650 4.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347

JOB |

Energies

Energy Value Units
SCF Done: -688.657954581 Eh

Energy Value Units
HF -688.6579546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9918 0.2858 2.0650 4.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3588 -37.3564 -40.8264 3.0092 2.0298 0.6347

JOB |

Energies

Energy Value Units
SCF Done: -688.684742055 Eh

Energy Value Units
HF -688.6847421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7325 0.2478 1.8811 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
11.4771 -37.2834 -40.6891 2.9696 1.6153 0.6290

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