GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497563
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: -688.656024821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3660 0.5534 -1.8136 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -688.656024821 Eh
Zero-point correction 0.236220 Eh
Thermal correction to Energy 0.259607 Eh
Thermal correction to Enthalpy 0.260551 Eh
Thermal correction to Gibbs Free Energy 0.181634 Eh
Sum of electronic and zero-point Energies -688.419805 Eh
Sum of electronic and thermal Energies -688.396418 Eh
Sum of electronic and thermal Enthalpies -688.395474 Eh
Sum of electronic and thermal Free Energies -688.474391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3660 0.5534 -1.8136 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -688.656024821 Eh

Energy Value Units
HF -688.6560248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3660 0.5534 -1.8136 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -688.656024821 Eh

Energy Value Units
HF -688.6560248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3660 0.5534 -1.8136 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -688.682965230 Eh

Energy Value Units
HF -688.6829652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2480 0.3565 -1.6803 3.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7494 -14.2336 -53.4542 -0.6622 1.0612 -0.0248

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