GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497515
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: -688.657149229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.9855 0.7181 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5825 -11.8924 -45.5384 -0.7624 -4.6873 0.4154

JOB |

Energies

Energy Value Units
SCF Done: -688.657149229 Eh
Zero-point correction 0.235521 Eh
Thermal correction to Energy 0.259133 Eh
Thermal correction to Enthalpy 0.260077 Eh
Thermal correction to Gibbs Free Energy 0.181015 Eh
Sum of electronic and zero-point Energies -688.421629 Eh
Sum of electronic and thermal Energies -688.398017 Eh
Sum of electronic and thermal Enthalpies -688.397072 Eh
Sum of electronic and thermal Free Energies -688.476134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.9855 0.7181 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5825 -11.8924 -45.5383 -0.7624 -4.6873 0.4154

JOB |

Energies

Energy Value Units
SCF Done: -688.657149229 Eh

Energy Value Units
HF -688.6571492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.9855 0.7181 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5825 -11.8924 -45.5383 -0.7624 -4.6873 0.4154

JOB |

Energies

Energy Value Units
SCF Done: -688.657149229 Eh

Energy Value Units
HF -688.6571492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.9855 0.7181 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5825 -11.8924 -45.5383 -0.7624 -4.6873 0.4154

JOB |

Energies

Energy Value Units
SCF Done: -688.683659518 Eh

Energy Value Units
HF -688.6836595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 1.9051 0.6176 2.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.2818 -12.6308 -45.1587 -0.6734 -4.4107 0.5455

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