GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497654
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: -688.660057098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3506 0.5288 1.5325 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8728 -25.1264 -49.2365 -1.5135 2.0726 0.6111

JOB |

Energies

Energy Value Units
SCF Done: -688.660057098 Eh
Zero-point correction 0.237399 Eh
Thermal correction to Energy 0.260220 Eh
Thermal correction to Enthalpy 0.261164 Eh
Thermal correction to Gibbs Free Energy 0.184574 Eh
Sum of electronic and zero-point Energies -688.422658 Eh
Sum of electronic and thermal Energies -688.399837 Eh
Sum of electronic and thermal Enthalpies -688.398893 Eh
Sum of electronic and thermal Free Energies -688.475483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3506 0.5288 1.5325 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8729 -25.1264 -49.2365 -1.5135 2.0726 0.6111

JOB |

Energies

Energy Value Units
SCF Done: -688.660057098 Eh

Energy Value Units
HF -688.6600571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3506 0.5288 1.5325 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8728 -25.1264 -49.2365 -1.5135 2.0726 0.6111

JOB |

Energies

Energy Value Units
SCF Done: -688.660057098 Eh

Energy Value Units
HF -688.6600571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3506 0.5288 1.5325 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8728 -25.1264 -49.2365 -1.5135 2.0726 0.6111

JOB |

Energies

Energy Value Units
SCF Done: -688.686988688 Eh

Energy Value Units
HF -688.6869887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0501 0.5023 1.3934 4.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2989 -25.5375 -48.6237 -1.2878 1.7994 0.5677

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