GENERAL INFO

Title: /15H2O/15-agua/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496816
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: -1147.17623317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -0.1104 0.1906 1.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1147.17623317 Eh
Zero-point correction 0.384675 Eh
Thermal correction to Energy 0.419260 Eh
Thermal correction to Enthalpy 0.420204 Eh
Thermal correction to Gibbs Free Energy 0.320173 Eh
Sum of electronic and zero-point Energies -1146.791558 Eh
Sum of electronic and thermal Energies -1146.756973 Eh
Sum of electronic and thermal Enthalpies -1146.756029 Eh
Sum of electronic and thermal Free Energies -1146.856060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -0.1104 0.1906 1.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1147.17623317 Eh

Energy Value Units
HF -1147.1762332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -0.1104 0.1906 1.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1147.17623317 Eh

Energy Value Units
HF -1147.1762332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -0.1104 0.1906 1.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1147.21908837 Eh

Energy Value Units
HF -1147.2190884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1100 -0.1225 0.1638 1.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7266 -101.5554 -84.3676 3.2333 -0.9690 -0.2011

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