GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497102
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: -1147.55729080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2332 4.0804 0.7818 5.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6576 -44.0372 -93.8500 3.6666 -11.6836 -5.6426

JOB |

Energies

Energy Value Units
SCF Done: -1147.55729080 Eh
Zero-point correction 0.393671 Eh
Thermal correction to Energy 0.429632 Eh
Thermal correction to Enthalpy 0.430576 Eh
Thermal correction to Gibbs Free Energy 0.326239 Eh
Sum of electronic and zero-point Energies -1147.163620 Eh
Sum of electronic and thermal Energies -1147.127659 Eh
Sum of electronic and thermal Enthalpies -1147.126715 Eh
Sum of electronic and thermal Free Energies -1147.231052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2332 4.0804 0.7817 5.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6576 -44.0372 -93.8500 3.6666 -11.6836 -5.6426

JOB |

Energies

Energy Value Units
SCF Done: -1147.55729080 Eh

Energy Value Units
HF -1147.5572908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2332 4.0804 0.7818 5.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6576 -44.0372 -93.8500 3.6666 -11.6835 -5.6426

JOB |

Energies

Energy Value Units
SCF Done: -1147.55729080 Eh

Energy Value Units
HF -1147.5572908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2332 4.0804 0.7818 5.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6576 -44.0372 -93.8500 3.6666 -11.6835 -5.6426

JOB |

Energies

Energy Value Units
SCF Done: -1147.60059506 Eh

Energy Value Units
HF -1147.6005951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1666 3.8361 0.6739 5.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0831 -44.2742 -92.2665 3.4314 -11.1129 -5.3734

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