GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497551
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: -688.658730437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5289 0.8564 0.1854 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178

JOB |

Energies

Energy Value Units
SCF Done: -688.658730437 Eh
Zero-point correction 0.236256 Eh
Thermal correction to Energy 0.259647 Eh
Thermal correction to Enthalpy 0.260591 Eh
Thermal correction to Gibbs Free Energy 0.181496 Eh
Sum of electronic and zero-point Energies -688.422475 Eh
Sum of electronic and thermal Energies -688.399084 Eh
Sum of electronic and thermal Enthalpies -688.398140 Eh
Sum of electronic and thermal Free Energies -688.477234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5289 0.8564 0.1854 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178

JOB |

Energies

Energy Value Units
SCF Done: -688.658730437 Eh

Energy Value Units
HF -688.6587304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5289 0.8564 0.1854 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178

JOB |

Energies

Energy Value Units
SCF Done: -688.658730437 Eh

Energy Value Units
HF -688.6587304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5289 0.8564 0.1854 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178

JOB |

Energies

Energy Value Units
SCF Done: -688.685338795 Eh

Energy Value Units
HF -688.6853388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6052 0.8275 0.1618 1.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1593 -36.9577 -40.2652 4.7523 -0.9258 1.3128

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