GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497500
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: -688.658004126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0983 1.4852 -0.0079 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536

JOB |

Energies

Energy Value Units
SCF Done: -688.658004126 Eh
Zero-point correction 0.236712 Eh
Thermal correction to Energy 0.259642 Eh
Thermal correction to Enthalpy 0.260587 Eh
Thermal correction to Gibbs Free Energy 0.183403 Eh
Sum of electronic and zero-point Energies -688.421292 Eh
Sum of electronic and thermal Energies -688.398362 Eh
Sum of electronic and thermal Enthalpies -688.397418 Eh
Sum of electronic and thermal Free Energies -688.474601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0983 1.4852 -0.0079 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536

JOB |

Energies

Energy Value Units
SCF Done: -688.658004126 Eh

Energy Value Units
HF -688.6580041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0983 1.4852 -0.0079 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536

JOB |

Energies

Energy Value Units
SCF Done: -688.658004126 Eh

Energy Value Units
HF -688.6580041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0983 1.4852 -0.0079 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536

JOB |

Energies

Energy Value Units
SCF Done: -688.684736171 Eh

Energy Value Units
HF -688.6847362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9211 1.3043 0.0358 3.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
7.8342 -29.6640 -46.4117 6.7691 -2.7293 -1.5363

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