GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497486
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: -688.662725526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1773 1.7646 0.8032 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075

JOB |

Energies

Energy Value Units
SCF Done: -688.662725526 Eh
Zero-point correction 0.239721 Eh
Thermal correction to Energy 0.260755 Eh
Thermal correction to Enthalpy 0.261699 Eh
Thermal correction to Gibbs Free Energy 0.191561 Eh
Sum of electronic and zero-point Energies -688.423004 Eh
Sum of electronic and thermal Energies -688.401970 Eh
Sum of electronic and thermal Enthalpies -688.401026 Eh
Sum of electronic and thermal Free Energies -688.471165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1773 1.7646 0.8032 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075

JOB |

Energies

Energy Value Units
SCF Done: -688.662725526 Eh

Energy Value Units
HF -688.6627255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1773 1.7646 0.8032 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075

JOB |

Energies

Energy Value Units
SCF Done: -688.662725526 Eh

Energy Value Units
HF -688.6627255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1773 1.7646 0.8032 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075

JOB |

Energies

Energy Value Units
SCF Done: -688.689412521 Eh

Energy Value Units
HF -688.6894125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0211 1.6162 0.6825 2.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9112 -33.1950 -56.2668 -4.8699 4.6934 -2.9414

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