GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497480
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: -688.658541295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1582 -0.5436 2.0774 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -688.658541295 Eh
Zero-point correction 0.236673 Eh
Thermal correction to Energy 0.259691 Eh
Thermal correction to Enthalpy 0.260635 Eh
Thermal correction to Gibbs Free Energy 0.182777 Eh
Sum of electronic and zero-point Energies -688.421868 Eh
Sum of electronic and thermal Energies -688.398850 Eh
Sum of electronic and thermal Enthalpies -688.397906 Eh
Sum of electronic and thermal Free Energies -688.475765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1582 -0.5436 2.0774 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -688.658541295 Eh

Energy Value Units
HF -688.6585413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1582 -0.5436 2.0774 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -688.658541295 Eh

Energy Value Units
HF -688.6585413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1582 -0.5436 2.0774 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -688.685266275 Eh

Energy Value Units
HF -688.6852663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9389 -0.5102 1.9038 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5936 -26.3264 -45.9188 1.8534 -0.1156 -0.3477

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