GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497482
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: -688.657338958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 -0.2694 -0.0070 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739

JOB |

Energies

Energy Value Units
SCF Done: -688.657338958 Eh
Zero-point correction 0.237188 Eh
Thermal correction to Energy 0.259332 Eh
Thermal correction to Enthalpy 0.260276 Eh
Thermal correction to Gibbs Free Energy 0.185650 Eh
Sum of electronic and zero-point Energies -688.420151 Eh
Sum of electronic and thermal Energies -688.398007 Eh
Sum of electronic and thermal Enthalpies -688.397063 Eh
Sum of electronic and thermal Free Energies -688.471689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 -0.2694 -0.0070 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739

JOB |

Energies

Energy Value Units
SCF Done: -688.657338958 Eh

Energy Value Units
HF -688.657339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 -0.2694 -0.0070 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739

JOB |

Energies

Energy Value Units
SCF Done: -688.657338958 Eh

Energy Value Units
HF -688.657339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 -0.2694 -0.0070 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739

JOB |

Energies

Energy Value Units
SCF Done: -688.684475344 Eh

Energy Value Units
HF -688.6844753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3988 -0.2705 -0.0132 1.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
36.6980 -38.3766 -51.8474 1.6823 1.4287 1.7544

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