GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497474
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: -688.660381782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -2.3482 0.0457 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2010 -26.5546 -41.4441 -0.9183 3.3848 4.2672

JOB |

Energies

Energy Value Units
SCF Done: -688.660381782 Eh
Zero-point correction 0.237356 Eh
Thermal correction to Energy 0.260004 Eh
Thermal correction to Enthalpy 0.260948 Eh
Thermal correction to Gibbs Free Energy 0.185744 Eh
Sum of electronic and zero-point Energies -688.423026 Eh
Sum of electronic and thermal Energies -688.400378 Eh
Sum of electronic and thermal Enthalpies -688.399434 Eh
Sum of electronic and thermal Free Energies -688.474638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -2.3482 0.0457 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2010 -26.5546 -41.4441 -0.9183 3.3847 4.2672

JOB |

Energies

Energy Value Units
SCF Done: -688.660381782 Eh

Energy Value Units
HF -688.6603818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -2.3482 0.0457 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2010 -26.5546 -41.4441 -0.9183 3.3848 4.2672

JOB |

Energies

Energy Value Units
SCF Done: -688.660381782 Eh

Energy Value Units
HF -688.6603818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -2.3482 0.0457 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2010 -26.5546 -41.4441 -0.9183 3.3848 4.2672

JOB |

Energies

Energy Value Units
SCF Done: -688.686327248 Eh

Energy Value Units
HF -688.6863272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2864 -2.2177 0.1186 3.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5317 -26.9901 -41.0323 -0.7931 3.3400 4.0981

Report data Creative Commons License
This HTML file Creative Commons License