GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497605
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: -688.660767445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1921 1.5646 -0.3897 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.660767445 Eh
Zero-point correction 0.238557 Eh
Thermal correction to Energy 0.260502 Eh
Thermal correction to Enthalpy 0.261446 Eh
Thermal correction to Gibbs Free Energy 0.188553 Eh
Sum of electronic and zero-point Energies -688.422210 Eh
Sum of electronic and thermal Energies -688.400266 Eh
Sum of electronic and thermal Enthalpies -688.399322 Eh
Sum of electronic and thermal Free Energies -688.472214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1921 1.5646 -0.3897 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4918

JOB |

Energies

Energy Value Units
SCF Done: -688.660767445 Eh

Energy Value Units
HF -688.6607674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1921 1.5646 -0.3897 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.660767445 Eh

Energy Value Units
HF -688.6607674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1921 1.5646 -0.3897 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.687085149 Eh

Energy Value Units
HF -688.6870851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0537 1.4208 -0.4590 3.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1153 -23.2822 -44.0024 -0.2949 6.8223 2.4577

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