GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497012
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: -1147.55855761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6596 -0.9306 0.8739 6.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3998 -58.7727 -64.8030 1.9657 3.8385 0.2461

JOB |

Energies

Energy Value Units
SCF Done: -1147.55855761 Eh
Zero-point correction 0.393902 Eh
Thermal correction to Energy 0.429281 Eh
Thermal correction to Enthalpy 0.430225 Eh
Thermal correction to Gibbs Free Energy 0.326896 Eh
Sum of electronic and zero-point Energies -1147.164655 Eh
Sum of electronic and thermal Energies -1147.129276 Eh
Sum of electronic and thermal Enthalpies -1147.128332 Eh
Sum of electronic and thermal Free Energies -1147.231662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6596 -0.9306 0.8739 6.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3998 -58.7726 -64.8029 1.9657 3.8385 0.2461

JOB |

Energies

Energy Value Units
SCF Done: -1147.55855761 Eh

Energy Value Units
HF -1147.5585576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6596 -0.9306 0.8739 6.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3998 -58.7726 -64.8030 1.9657 3.8385 0.2461

JOB |

Energies

Energy Value Units
SCF Done: -1147.55855761 Eh

Energy Value Units
HF -1147.5585576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6596 -0.9306 0.8739 6.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3998 -58.7726 -64.8030 1.9657 3.8385 0.2461

JOB |

Energies

Energy Value Units
SCF Done: -1147.60181278 Eh

Energy Value Units
HF -1147.6018128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2151 -0.7260 0.8663 6.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7805 -58.2321 -64.6890 1.7280 3.6011 0.2180

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