GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497636
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: -688.660977558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3286 -0.7023 1.4338 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323

JOB |

Energies

Energy Value Units
SCF Done: -688.660977558 Eh
Zero-point correction 0.237177 Eh
Thermal correction to Energy 0.259795 Eh
Thermal correction to Enthalpy 0.260739 Eh
Thermal correction to Gibbs Free Energy 0.185383 Eh
Sum of electronic and zero-point Energies -688.423801 Eh
Sum of electronic and thermal Energies -688.401182 Eh
Sum of electronic and thermal Enthalpies -688.400238 Eh
Sum of electronic and thermal Free Energies -688.475594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3286 -0.7023 1.4338 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323

JOB |

Energies

Energy Value Units
SCF Done: -688.660977558 Eh

Energy Value Units
HF -688.6609776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3286 -0.7023 1.4338 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323

JOB |

Energies

Energy Value Units
SCF Done: -688.660977558 Eh

Energy Value Units
HF -688.6609776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3286 -0.7023 1.4338 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323

JOB |

Energies

Energy Value Units
SCF Done: -688.687712424 Eh

Energy Value Units
HF -688.6877124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -0.5840 1.2928 2.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5671 -36.8135 -36.5426 -4.3560 0.2469 1.4424

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