GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497527
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: -688.658965263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 1.3938 0.4021 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937

JOB |

Energies

Energy Value Units
SCF Done: -688.658965263 Eh
Zero-point correction 0.236591 Eh
Thermal correction to Energy 0.259669 Eh
Thermal correction to Enthalpy 0.260614 Eh
Thermal correction to Gibbs Free Energy 0.183477 Eh
Sum of electronic and zero-point Energies -688.422375 Eh
Sum of electronic and thermal Energies -688.399296 Eh
Sum of electronic and thermal Enthalpies -688.398352 Eh
Sum of electronic and thermal Free Energies -688.475489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 1.3938 0.4021 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937

JOB |

Energies

Energy Value Units
SCF Done: -688.658965263 Eh

Energy Value Units
HF -688.6589653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 1.3938 0.4021 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937

JOB |

Energies

Energy Value Units
SCF Done: -688.658965263 Eh

Energy Value Units
HF -688.6589653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 1.3938 0.4021 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937

JOB |

Energies

Energy Value Units
SCF Done: -688.685416383 Eh

Energy Value Units
HF -688.6854164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 1.2954 0.4013 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
8.4802 -35.1963 -38.5223 2.0504 -0.9120 2.1556

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