GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497591
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: -688.660666468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0810 3.2802 -1.7861 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988

JOB |

Energies

Energy Value Units
SCF Done: -688.660666468 Eh
Zero-point correction 0.239075 Eh
Thermal correction to Energy 0.261111 Eh
Thermal correction to Enthalpy 0.262055 Eh
Thermal correction to Gibbs Free Energy 0.188646 Eh
Sum of electronic and zero-point Energies -688.421591 Eh
Sum of electronic and thermal Energies -688.399555 Eh
Sum of electronic and thermal Enthalpies -688.398611 Eh
Sum of electronic and thermal Free Energies -688.472021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0810 3.2802 -1.7861 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988

JOB |

Energies

Energy Value Units
SCF Done: -688.660666468 Eh

Energy Value Units
HF -688.6606665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0810 3.2802 -1.7861 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988

JOB |

Energies

Energy Value Units
SCF Done: -688.660666468 Eh

Energy Value Units
HF -688.6606665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0810 3.2802 -1.7861 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988

JOB |

Energies

Energy Value Units
SCF Done: -688.687807318 Eh

Energy Value Units
HF -688.6878073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8536 2.9912 -1.6791 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
18.4456 -41.4981 -51.0596 -2.0644 4.4016 -3.4874

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