GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497565
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: -688.657024110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.7124 0.9486 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -688.657024110 Eh
Zero-point correction 0.235618 Eh
Thermal correction to Energy 0.258601 Eh
Thermal correction to Enthalpy 0.259545 Eh
Thermal correction to Gibbs Free Energy 0.181601 Eh
Sum of electronic and zero-point Energies -688.421406 Eh
Sum of electronic and thermal Energies -688.398423 Eh
Sum of electronic and thermal Enthalpies -688.397479 Eh
Sum of electronic and thermal Free Energies -688.475423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.7124 0.9486 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -688.657024111 Eh

Energy Value Units
HF -688.6570241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.7124 0.9486 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -688.657024111 Eh

Energy Value Units
HF -688.6570241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -0.7124 0.9486 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -688.683678962 Eh

Energy Value Units
HF -688.683679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1139 -0.7031 0.8567 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
19.3898 -36.0849 -42.4770 8.9337 4.1378 1.2198

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