GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497638
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: -688.660321960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 1.5937 -0.4810 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261

JOB |

Energies

Energy Value Units
SCF Done: -688.660321960 Eh
Zero-point correction 0.238168 Eh
Thermal correction to Energy 0.260238 Eh
Thermal correction to Enthalpy 0.261182 Eh
Thermal correction to Gibbs Free Energy 0.187839 Eh
Sum of electronic and zero-point Energies -688.422154 Eh
Sum of electronic and thermal Energies -688.400084 Eh
Sum of electronic and thermal Enthalpies -688.399140 Eh
Sum of electronic and thermal Free Energies -688.472483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 1.5937 -0.4810 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261

JOB |

Energies

Energy Value Units
SCF Done: -688.660321960 Eh

Energy Value Units
HF -688.660322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 1.5937 -0.4810 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261

JOB |

Energies

Energy Value Units
SCF Done: -688.660321960 Eh

Energy Value Units
HF -688.660322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 1.5937 -0.4810 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261

JOB |

Energies

Energy Value Units
SCF Done: -688.686835291 Eh

Energy Value Units
HF -688.6868353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8592 1.4607 -0.5475 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4882 -24.0478 -43.2270 0.1583 -6.1505 3.3684

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