GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497535
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: -688.659243138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8397 0.3833 -1.9951 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3727 -33.0324 -40.3280 -5.8924 -4.3760 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -688.659243138 Eh
Zero-point correction 0.236578 Eh
Thermal correction to Energy 0.259567 Eh
Thermal correction to Enthalpy 0.260511 Eh
Thermal correction to Gibbs Free Energy 0.183305 Eh
Sum of electronic and zero-point Energies -688.422665 Eh
Sum of electronic and thermal Energies -688.399677 Eh
Sum of electronic and thermal Enthalpies -688.398732 Eh
Sum of electronic and thermal Free Energies -688.475938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8397 0.3833 -1.9951 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3726 -33.0324 -40.3279 -5.8924 -4.3760 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -688.659243138 Eh

Energy Value Units
HF -688.6592431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8397 0.3833 -1.9951 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3726 -33.0324 -40.3280 -5.8924 -4.3760 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -688.659243138 Eh

Energy Value Units
HF -688.6592431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8397 0.3833 -1.9951 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3726 -33.0324 -40.3280 -5.8924 -4.3760 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -688.686046763 Eh

Energy Value Units
HF -688.6860468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5809 0.3602 -1.7891 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8074 -33.1837 -40.0670 -5.6914 -4.0096 2.7277

Report data Creative Commons License
This HTML file Creative Commons License