GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497658
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: -688.661077501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6773 0.3826 -0.5353 0.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183

JOB |

Energies

Energy Value Units
SCF Done: -688.661077501 Eh
Zero-point correction 0.236298 Eh
Thermal correction to Energy 0.259489 Eh
Thermal correction to Enthalpy 0.260433 Eh
Thermal correction to Gibbs Free Energy 0.182984 Eh
Sum of electronic and zero-point Energies -688.424780 Eh
Sum of electronic and thermal Energies -688.401589 Eh
Sum of electronic and thermal Enthalpies -688.400645 Eh
Sum of electronic and thermal Free Energies -688.478094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6773 0.3826 -0.5353 0.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183

JOB |

Energies

Energy Value Units
SCF Done: -688.661077501 Eh

Energy Value Units
HF -688.6610775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6773 0.3826 -0.5353 0.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183

JOB |

Energies

Energy Value Units
SCF Done: -688.661077501 Eh

Energy Value Units
HF -688.6610775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6773 0.3826 -0.5353 0.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183

JOB |

Energies

Energy Value Units
SCF Done: -688.687271689 Eh

Energy Value Units
HF -688.6872717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6836 0.3230 -0.4068 0.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5488 -30.6273 -40.0329 0.5658 -1.3119 0.8387

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