GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497549
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: -688.661618665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7973 -1.7353 -1.3784 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483

JOB |

Energies

Energy Value Units
SCF Done: -688.661618665 Eh
Zero-point correction 0.237393 Eh
Thermal correction to Energy 0.260056 Eh
Thermal correction to Enthalpy 0.261000 Eh
Thermal correction to Gibbs Free Energy 0.186037 Eh
Sum of electronic and zero-point Energies -688.424225 Eh
Sum of electronic and thermal Energies -688.401563 Eh
Sum of electronic and thermal Enthalpies -688.400619 Eh
Sum of electronic and thermal Free Energies -688.475582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7973 -1.7353 -1.3784 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483

JOB |

Energies

Energy Value Units
SCF Done: -688.661618665 Eh

Energy Value Units
HF -688.6616187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7973 -1.7353 -1.3784 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483

JOB |

Energies

Energy Value Units
SCF Done: -688.661618665 Eh

Energy Value Units
HF -688.6616187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7973 -1.7353 -1.3784 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483

JOB |

Energies

Energy Value Units
SCF Done: -688.687796499 Eh

Energy Value Units
HF -688.6877965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7555 -1.5858 -1.2572 3.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1352 -32.5555 -33.7694 -9.8670 -5.7788 -2.6221

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