GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497553
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: -688.658730434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 0.8545 0.1885 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2185 -36.9380 -40.2397 5.0576 -0.8897 1.4083

JOB |

Energies

Energy Value Units
SCF Done: -688.658730434 Eh
Zero-point correction 0.236260 Eh
Thermal correction to Energy 0.259646 Eh
Thermal correction to Enthalpy 0.260590 Eh
Thermal correction to Gibbs Free Energy 0.181536 Eh
Sum of electronic and zero-point Energies -688.422471 Eh
Sum of electronic and thermal Energies -688.399085 Eh
Sum of electronic and thermal Enthalpies -688.398140 Eh
Sum of electronic and thermal Free Energies -688.477194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 0.8545 0.1885 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2185 -36.9380 -40.2397 5.0576 -0.8897 1.4083

JOB |

Energies

Energy Value Units
SCF Done: -688.658730434 Eh

Energy Value Units
HF -688.6587304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 0.8545 0.1885 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2184 -36.9380 -40.2397 5.0576 -0.8897 1.4083

JOB |

Energies

Energy Value Units
SCF Done: -688.658730434 Eh

Energy Value Units
HF -688.6587304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 0.8545 0.1885 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2184 -36.9380 -40.2397 5.0576 -0.8897 1.4083

JOB |

Energies

Energy Value Units
SCF Done: -688.685340317 Eh

Energy Value Units
HF -688.6853403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6037 0.8257 0.1645 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1427 -36.9557 -40.2676 4.7490 -0.9372 1.3035

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