GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497080
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: -1147.55616381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1582 -4.5707 -1.0220 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5379 -45.1769 -91.7541 2.8462 12.8676 -3.8868

JOB |

Energies

Energy Value Units
SCF Done: -1147.55616381 Eh
Zero-point correction 0.392798 Eh
Thermal correction to Energy 0.429087 Eh
Thermal correction to Enthalpy 0.430032 Eh
Thermal correction to Gibbs Free Energy 0.324917 Eh
Sum of electronic and zero-point Energies -1147.163365 Eh
Sum of electronic and thermal Energies -1147.127076 Eh
Sum of electronic and thermal Enthalpies -1147.126132 Eh
Sum of electronic and thermal Free Energies -1147.231247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1582 -4.5707 -1.0219 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5379 -45.1769 -91.7541 2.8462 12.8676 -3.8868

JOB |

Energies

Energy Value Units
SCF Done: -1147.55616381 Eh

Energy Value Units
HF -1147.5561638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1582 -4.5707 -1.0220 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5378 -45.1769 -91.7541 2.8462 12.8676 -3.8868

JOB |

Energies

Energy Value Units
SCF Done: -1147.55616381 Eh

Energy Value Units
HF -1147.5561638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1582 -4.5707 -1.0220 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5378 -45.1769 -91.7541 2.8462 12.8676 -3.8868

JOB |

Energies

Energy Value Units
SCF Done: -1147.59927298 Eh

Energy Value Units
HF -1147.599273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2345 -4.2819 -0.9172 4.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1962 -45.1822 -90.3045 2.6395 12.2259 -3.6816

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