GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497016
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: -1147.55913467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.9409 -2.2720 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255

JOB |

Energies

Energy Value Units
SCF Done: -1147.55913467 Eh
Zero-point correction 0.393708 Eh
Thermal correction to Energy 0.428649 Eh
Thermal correction to Enthalpy 0.429593 Eh
Thermal correction to Gibbs Free Energy 0.327854 Eh
Sum of electronic and zero-point Energies -1147.165427 Eh
Sum of electronic and thermal Energies -1147.130486 Eh
Sum of electronic and thermal Enthalpies -1147.129541 Eh
Sum of electronic and thermal Free Energies -1147.231281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.9409 -2.2720 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255

JOB |

Energies

Energy Value Units
SCF Done: -1147.55913467 Eh

Energy Value Units
HF -1147.5591347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.9409 -2.2720 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255

JOB |

Energies

Energy Value Units
SCF Done: -1147.55913467 Eh

Energy Value Units
HF -1147.5591347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.9409 -2.2720 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255

JOB |

Energies

Energy Value Units
SCF Done: -1147.60195671 Eh

Energy Value Units
HF -1147.6019567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 0.8005 -2.1736 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5924 -59.2425 -78.0044 -11.6928 -3.2060 3.1744

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