GENERAL INFO

Title: /15H2O/15-agua/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496818
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.17042512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 1.3945 0.1081 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272

JOB |

Energies

Energy Value Units
SCF Done: -1147.17042512 Eh
Zero-point correction 0.385403 Eh
Thermal correction to Energy 0.419948 Eh
Thermal correction to Enthalpy 0.420892 Eh
Thermal correction to Gibbs Free Energy 0.321634 Eh
Sum of electronic and zero-point Energies -1146.785022 Eh
Sum of electronic and thermal Energies -1146.750477 Eh
Sum of electronic and thermal Enthalpies -1146.749533 Eh
Sum of electronic and thermal Free Energies -1146.848791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 1.3945 0.1081 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272

JOB |

Energies

Energy Value Units
SCF Done: -1147.17042512 Eh

Energy Value Units
HF -1147.1704251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 1.3945 0.1081 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272

JOB |

Energies

Energy Value Units
SCF Done: -1147.17042512 Eh

Energy Value Units
HF -1147.1704251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 1.3945 0.1081 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272

JOB |

Energies

Energy Value Units
SCF Done: -1147.21496600 Eh

Energy Value Units
HF -1147.214966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 1.3184 0.1029 1.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7848 -96.1255 -101.9322 -8.2348 1.1146 2.9559

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