GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497547
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: -688.656900969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3279 0.6426 0.0636 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910

JOB |

Energies

Energy Value Units
SCF Done: -688.656900969 Eh
Zero-point correction 0.235340 Eh
Thermal correction to Energy 0.259097 Eh
Thermal correction to Enthalpy 0.260041 Eh
Thermal correction to Gibbs Free Energy 0.180765 Eh
Sum of electronic and zero-point Energies -688.421561 Eh
Sum of electronic and thermal Energies -688.397804 Eh
Sum of electronic and thermal Enthalpies -688.396860 Eh
Sum of electronic and thermal Free Energies -688.476136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3279 0.6426 0.0636 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910

JOB |

Energies

Energy Value Units
SCF Done: -688.656900969 Eh

Energy Value Units
HF -688.656901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3279 0.6426 0.0636 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910

JOB |

Energies

Energy Value Units
SCF Done: -688.656900969 Eh

Energy Value Units
HF -688.656901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3279 0.6426 0.0636 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910

JOB |

Energies

Energy Value Units
SCF Done: -688.683372017 Eh

Energy Value Units
HF -688.683372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2879 0.6763 0.0038 1.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2095 -21.4023 -42.3831 -4.6295 -4.4508 2.5130

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