GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497569
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: -688.668128818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 2.3162 0.3391 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794

JOB |

Energies

Energy Value Units
SCF Done: -688.668128818 Eh
Zero-point correction 0.240973 Eh
Thermal correction to Energy 0.261372 Eh
Thermal correction to Enthalpy 0.262316 Eh
Thermal correction to Gibbs Free Energy 0.194797 Eh
Sum of electronic and zero-point Energies -688.427155 Eh
Sum of electronic and thermal Energies -688.406757 Eh
Sum of electronic and thermal Enthalpies -688.405813 Eh
Sum of electronic and thermal Free Energies -688.473331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 2.3162 0.3391 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794

JOB |

Energies

Energy Value Units
SCF Done: -688.668128818 Eh

Energy Value Units
HF -688.6681288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 2.3162 0.3391 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794

JOB |

Energies

Energy Value Units
SCF Done: -688.668128818 Eh

Energy Value Units
HF -688.6681288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 2.3162 0.3391 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794

JOB |

Energies

Energy Value Units
SCF Done: -688.694436767 Eh

Energy Value Units
HF -688.6944368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2798 2.0940 0.2867 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0181 -28.0304 -55.8210 4.5490 -0.7829 -6.6104

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