GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497599
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: -688.660564792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 1.1033 -3.0720 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -688.660564792 Eh
Zero-point correction 0.238044 Eh
Thermal correction to Energy 0.260242 Eh
Thermal correction to Enthalpy 0.261186 Eh
Thermal correction to Gibbs Free Energy 0.187088 Eh
Sum of electronic and zero-point Energies -688.422521 Eh
Sum of electronic and thermal Energies -688.400323 Eh
Sum of electronic and thermal Enthalpies -688.399378 Eh
Sum of electronic and thermal Free Energies -688.473477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 1.1033 -3.0720 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -688.660564792 Eh

Energy Value Units
HF -688.6605648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 1.1033 -3.0720 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -688.660564792 Eh

Energy Value Units
HF -688.6605648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 1.1033 -3.0720 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -688.687287142 Eh

Energy Value Units
HF -688.6872871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1085 0.9985 -2.8682 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7730 -35.1962 -47.7390 1.9691 -3.3980 0.2841

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