GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497525
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: -688.658965257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 1.3934 0.4019 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959

JOB |

Energies

Energy Value Units
SCF Done: -688.658965257 Eh
Zero-point correction 0.236590 Eh
Thermal correction to Energy 0.259670 Eh
Thermal correction to Enthalpy 0.260614 Eh
Thermal correction to Gibbs Free Energy 0.183475 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 -688.398351 Eh
Sum of electronic and thermal Free Energies -688.475490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 1.3934 0.4019 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959

JOB |

Energies

Energy Value Units
SCF Done: -688.658965257 Eh

Energy Value Units
HF -688.6589653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 1.3934 0.4019 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959

JOB |

Energies

Energy Value Units
SCF Done: -688.658965257 Eh

Energy Value Units
HF -688.6589653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 1.3934 0.4019 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5699 -35.3042 -38.6759 1.9374 -0.8563 2.1959

JOB |

Energies

Energy Value Units
SCF Done: -688.685416532 Eh

Energy Value Units
HF -688.6854165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5162 1.2951 0.4011 2.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
8.4801 -35.1949 -38.5237 2.0493 -0.9134 2.1576

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