GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497589
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: -688.662843310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 -0.0475 4.1232 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -688.662843310 Eh
Zero-point correction 0.237747 Eh
Thermal correction to Energy 0.259413 Eh
Thermal correction to Enthalpy 0.260357 Eh
Thermal correction to Gibbs Free Energy 0.188589 Eh
Sum of electronic and zero-point Energies -688.425096 Eh
Sum of electronic and thermal Energies -688.403430 Eh
Sum of electronic and thermal Enthalpies -688.402486 Eh
Sum of electronic and thermal Free Energies -688.474254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 -0.0475 4.1232 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -688.662843310 Eh

Energy Value Units
HF -688.6628433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 -0.0475 4.1232 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -688.662843310 Eh

Energy Value Units
HF -688.6628433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 -0.0475 4.1232 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -688.689354833 Eh

Energy Value Units
HF -688.6893548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 -0.0974 3.8550 3.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8149 -36.3572 -44.9603 0.3303 -2.5486 0.8178

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