GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497644
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: -688.662814677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 1.1734 -1.3632 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744

JOB |

Energies

Energy Value Units
SCF Done: -688.662814677 Eh
Zero-point correction 0.239734 Eh
Thermal correction to Energy 0.261074 Eh
Thermal correction to Enthalpy 0.262018 Eh
Thermal correction to Gibbs Free Energy 0.190909 Eh
Sum of electronic and zero-point Energies -688.423081 Eh
Sum of electronic and thermal Energies -688.401741 Eh
Sum of electronic and thermal Enthalpies -688.400797 Eh
Sum of electronic and thermal Free Energies -688.471906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 1.1734 -1.3632 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744

JOB |

Energies

Energy Value Units
SCF Done: -688.662814677 Eh

Energy Value Units
HF -688.6628147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 1.1734 -1.3632 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744

JOB |

Energies

Energy Value Units
SCF Done: -688.662814677 Eh

Energy Value Units
HF -688.6628147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 1.1734 -1.3632 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
0.1031 -31.3213 -59.1156 -1.4722 -5.8016 -0.2744

JOB |

Energies

Energy Value Units
SCF Done: -688.689615648 Eh

Energy Value Units
HF -688.6896156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0945 1.0529 -1.2120 1.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.8547 -31.3676 -57.8990 -1.4495 -5.4947 -0.3686

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