GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497096
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: -1147.55654911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3776 0.7347 -3.3432 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7651 -51.6868 -85.8508 -9.0978 -5.7952 0.5241

JOB |

Energies

Energy Value Units
SCF Done: -1147.55654911 Eh
Zero-point correction 0.394376 Eh
Thermal correction to Energy 0.429797 Eh
Thermal correction to Enthalpy 0.430741 Eh
Thermal correction to Gibbs Free Energy 0.328132 Eh
Sum of electronic and zero-point Energies -1147.162173 Eh
Sum of electronic and thermal Energies -1147.126752 Eh
Sum of electronic and thermal Enthalpies -1147.125808 Eh
Sum of electronic and thermal Free Energies -1147.228417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3776 0.7347 -3.3432 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7651 -51.6868 -85.8508 -9.0978 -5.7952 0.5241

JOB |

Energies

Energy Value Units
SCF Done: -1147.55654911 Eh

Energy Value Units
HF -1147.5565491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3776 0.7347 -3.3432 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7651 -51.6869 -85.8508 -9.0978 -5.7952 0.5241

JOB |

Energies

Energy Value Units
SCF Done: -1147.55654911 Eh

Energy Value Units
HF -1147.5565491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3776 0.7347 -3.3432 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7651 -51.6869 -85.8508 -9.0978 -5.7952 0.5241

JOB |

Energies

Energy Value Units
SCF Done: -1147.59928772 Eh

Energy Value Units
HF -1147.5992877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 0.7819 -3.0895 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2732 -51.7963 -84.7973 -8.3200 -5.3250 0.5279

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