GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497084
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: -1147.56112981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -0.6321 -3.1233 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7646 -54.7418 -92.1710 4.2666 -12.0683 3.3298

JOB |

Energies

Energy Value Units
SCF Done: -1147.56112981 Eh
Zero-point correction 0.395113 Eh
Thermal correction to Energy 0.429988 Eh
Thermal correction to Enthalpy 0.430932 Eh
Thermal correction to Gibbs Free Energy 0.330369 Eh
Sum of electronic and zero-point Energies -1147.166017 Eh
Sum of electronic and thermal Energies -1147.131142 Eh
Sum of electronic and thermal Enthalpies -1147.130198 Eh
Sum of electronic and thermal Free Energies -1147.230761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -0.6321 -3.1233 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7647 -54.7418 -92.1710 4.2666 -12.0683 3.3298

JOB |

Energies

Energy Value Units
SCF Done: -1147.56112981 Eh

Energy Value Units
HF -1147.5611298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -0.6321 -3.1233 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7646 -54.7418 -92.1710 4.2666 -12.0683 3.3298

JOB |

Energies

Energy Value Units
SCF Done: -1147.56112981 Eh

Energy Value Units
HF -1147.5611298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -0.6321 -3.1233 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7646 -54.7418 -92.1710 4.2666 -12.0683 3.3298

JOB |

Energies

Energy Value Units
SCF Done: -1147.60417724 Eh

Energy Value Units
HF -1147.6041772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 -0.6569 -2.8391 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8691 -54.8279 -90.4575 3.9901 -11.3987 3.1471

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