GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497652
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: -688.663169113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 0.1640 0.1545 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1007 -32.9386 -48.7660 1.6679 0.0480 -1.0808

JOB |

Energies

Energy Value Units
SCF Done: -688.663169113 Eh
Zero-point correction 0.238365 Eh
Thermal correction to Energy 0.260529 Eh
Thermal correction to Enthalpy 0.261473 Eh
Thermal correction to Gibbs Free Energy 0.187619 Eh
Sum of electronic and zero-point Energies -688.424804 Eh
Sum of electronic and thermal Energies -688.402640 Eh
Sum of electronic and thermal Enthalpies -688.401696 Eh
Sum of electronic and thermal Free Energies -688.475550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 0.1640 0.1545 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1007 -32.9386 -48.7660 1.6680 0.0480 -1.0808

JOB |

Energies

Energy Value Units
SCF Done: -688.663169113 Eh

Energy Value Units
HF -688.6631691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 0.1640 0.1545 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1007 -32.9386 -48.7660 1.6679 0.0480 -1.0808

JOB |

Energies

Energy Value Units
SCF Done: -688.663169113 Eh

Energy Value Units
HF -688.6631691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 0.1640 0.1545 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1007 -32.9386 -48.7660 1.6679 0.0480 -1.0808

JOB |

Energies

Energy Value Units
SCF Done: -688.689816468 Eh

Energy Value Units
HF -688.6898165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5575 0.1432 0.1405 0.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
6.1130 -33.0918 -48.1333 1.7526 0.0245 -1.0080

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