GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497640
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: -688.662948255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1284 0.6403 -0.1606 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4763 -35.8585 -31.8856 8.1899 -0.2937 -1.2411

JOB |

Energies

Energy Value Units
SCF Done: -688.662948255 Eh
Zero-point correction 0.237293 Eh
Thermal correction to Energy 0.260100 Eh
Thermal correction to Enthalpy 0.261044 Eh
Thermal correction to Gibbs Free Energy 0.185075 Eh
Sum of electronic and zero-point Energies -688.425655 Eh
Sum of electronic and thermal Energies -688.402848 Eh
Sum of electronic and thermal Enthalpies -688.401904 Eh
Sum of electronic and thermal Free Energies -688.477873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1284 0.6402 -0.1606 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4764 -35.8585 -31.8857 8.1899 -0.2937 -1.2411

JOB |

Energies

Energy Value Units
SCF Done: -688.662948255 Eh

Energy Value Units
HF -688.6629483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1284 0.6403 -0.1606 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4763 -35.8585 -31.8856 8.1899 -0.2937 -1.2411

JOB |

Energies

Energy Value Units
SCF Done: -688.662948255 Eh

Energy Value Units
HF -688.6629483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1284 0.6403 -0.1606 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4763 -35.8585 -31.8856 8.1899 -0.2937 -1.2411

JOB |

Energies

Energy Value Units
SCF Done: -688.689444941 Eh

Energy Value Units
HF -688.6894449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8695 0.5401 -0.1452 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7338 -35.5712 -32.0434 7.5863 -0.3187 -1.1866

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