GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497484
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: -688.661676851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 -2.7676 -1.6647 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -688.661676851 Eh
Zero-point correction 0.237229 Eh
Thermal correction to Energy 0.260010 Eh
Thermal correction to Enthalpy 0.260955 Eh
Thermal correction to Gibbs Free Energy 0.185488 Eh
Sum of electronic and zero-point Energies -688.424448 Eh
Sum of electronic and thermal Energies -688.401666 Eh
Sum of electronic and thermal Enthalpies -688.400722 Eh
Sum of electronic and thermal Free Energies -688.476189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 -2.7676 -1.6647 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -688.661676851 Eh

Energy Value Units
HF -688.6616769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 -2.7676 -1.6647 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -688.661676851 Eh

Energy Value Units
HF -688.6616769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 -2.7676 -1.6647 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -688.687889122 Eh

Energy Value Units
HF -688.6878891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6481 -2.5266 -1.5198 3.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1834 -33.4040 -34.4778 -8.2339 -4.1396 0.6298

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