GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497496
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: -688.657484319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 0.7610 0.4353 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.657484319 Eh
Zero-point correction 0.235543 Eh
Thermal correction to Energy 0.259263 Eh
Thermal correction to Enthalpy 0.260207 Eh
Thermal correction to Gibbs Free Energy 0.180972 Eh
Sum of electronic and zero-point Energies -688.421941 Eh
Sum of electronic and thermal Energies -688.398221 Eh
Sum of electronic and thermal Enthalpies -688.397277 Eh
Sum of electronic and thermal Free Energies -688.476512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 0.7610 0.4353 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.657484319 Eh

Energy Value Units
HF -688.6574843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 0.7610 0.4353 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.657484319 Eh

Energy Value Units
HF -688.6574843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 0.7610 0.4353 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -688.683936305 Eh

Energy Value Units
HF -688.6839363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 0.7524 0.3485 1.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
4.4428 -19.5052 -45.6397 -3.9682 -3.2033 -0.2942

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