GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497656
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: -688.658830900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3202 1.0217 -0.7301 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631

JOB |

Energies

Energy Value Units
SCF Done: -688.658830899 Eh
Zero-point correction 0.237981 Eh
Thermal correction to Energy 0.260232 Eh
Thermal correction to Enthalpy 0.261176 Eh
Thermal correction to Gibbs Free Energy 0.187468 Eh
Sum of electronic and zero-point Energies -688.420850 Eh
Sum of electronic and thermal Energies -688.398599 Eh
Sum of electronic and thermal Enthalpies -688.397655 Eh
Sum of electronic and thermal Free Energies -688.471363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3202 1.0217 -0.7301 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631

JOB |

Energies

Energy Value Units
SCF Done: -688.658830899 Eh

Energy Value Units
HF -688.6588309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3202 1.0217 -0.7301 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631

JOB |

Energies

Energy Value Units
SCF Done: -688.658830899 Eh

Energy Value Units
HF -688.6588309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3202 1.0217 -0.7301 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631

JOB |

Energies

Energy Value Units
SCF Done: -688.685292408 Eh

Energy Value Units
HF -688.6852924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2200 1.0402 -0.7031 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
18.2697 -47.1695 -44.2209 -7.5297 0.8532 7.2393

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