GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497108
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: -1147.55669840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 -0.6394 0.6003 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3012 -39.4920 -92.9853 -10.5813 2.7334 5.2680

JOB |

Energies

Energy Value Units
SCF Done: -1147.55669840 Eh
Zero-point correction 0.393423 Eh
Thermal correction to Energy 0.429609 Eh
Thermal correction to Enthalpy 0.430554 Eh
Thermal correction to Gibbs Free Energy 0.325599 Eh
Sum of electronic and zero-point Energies -1147.163275 Eh
Sum of electronic and thermal Energies -1147.127089 Eh
Sum of electronic and thermal Enthalpies -1147.126145 Eh
Sum of electronic and thermal Free Energies -1147.231099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 -0.6394 0.6003 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3012 -39.4920 -92.9853 -10.5813 2.7334 5.2680

JOB |

Energies

Energy Value Units
SCF Done: -1147.55669840 Eh

Energy Value Units
HF -1147.5566984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 -0.6394 0.6003 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3012 -39.4919 -92.9853 -10.5813 2.7334 5.2680

JOB |

Energies

Energy Value Units
SCF Done: -1147.55669840 Eh

Energy Value Units
HF -1147.5566984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 -0.6394 0.6003 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3012 -39.4919 -92.9853 -10.5813 2.7334 5.2680

JOB |

Energies

Energy Value Units
SCF Done: -1147.59970797 Eh

Energy Value Units
HF -1147.599708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5683 -0.5691 0.4467 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8909 -40.2062 -91.5873 -10.1625 2.6377 5.0413

Report data Creative Commons License
This HTML file Creative Commons License