GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497573
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: -688.659499314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0818 -1.3138 0.2038 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005

JOB |

Energies

Energy Value Units
SCF Done: -688.659499314 Eh
Zero-point correction 0.237236 Eh
Thermal correction to Energy 0.259951 Eh
Thermal correction to Enthalpy 0.260895 Eh
Thermal correction to Gibbs Free Energy 0.184580 Eh
Sum of electronic and zero-point Energies -688.422263 Eh
Sum of electronic and thermal Energies -688.399548 Eh
Sum of electronic and thermal Enthalpies -688.398604 Eh
Sum of electronic and thermal Free Energies -688.474919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0818 -1.3138 0.2038 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005

JOB |

Energies

Energy Value Units
SCF Done: -688.659499315 Eh

Energy Value Units
HF -688.6594993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0818 -1.3138 0.2038 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005

JOB |

Energies

Energy Value Units
SCF Done: -688.659499315 Eh

Energy Value Units
HF -688.6594993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0818 -1.3138 0.2038 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005

JOB |

Energies

Energy Value Units
SCF Done: -688.686087853 Eh

Energy Value Units
HF -688.6860879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9428 -1.1653 0.2731 3.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
4.1350 -32.3866 -43.3811 -1.2318 3.5964 -5.0948

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