GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497106
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: -1147.56017476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9097 1.8549 -0.2581 3.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5681 -57.5865 -79.1873 10.8771 19.9696 -5.7526

JOB |

Energies

Energy Value Units
SCF Done: -1147.56017476 Eh
Zero-point correction 0.395958 Eh
Thermal correction to Energy 0.430261 Eh
Thermal correction to Enthalpy 0.431206 Eh
Thermal correction to Gibbs Free Energy 0.333095 Eh
Sum of electronic and zero-point Energies -1147.164217 Eh
Sum of electronic and thermal Energies -1147.129913 Eh
Sum of electronic and thermal Enthalpies -1147.128969 Eh
Sum of electronic and thermal Free Energies -1147.227080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9097 1.8549 -0.2581 3.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5680 -57.5865 -79.1873 10.8771 19.9696 -5.7526

JOB |

Energies

Energy Value Units
SCF Done: -1147.56017476 Eh

Energy Value Units
HF -1147.5601748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9097 1.8549 -0.2581 3.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5681 -57.5865 -79.1873 10.8771 19.9696 -5.7526

JOB |

Energies

Energy Value Units
SCF Done: -1147.56017476 Eh

Energy Value Units
HF -1147.5601748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9097 1.8549 -0.2581 3.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5681 -57.5865 -79.1873 10.8771 19.9696 -5.7526

JOB |

Energies

Energy Value Units
SCF Done: -1147.60387286 Eh

Energy Value Units
HF -1147.6038729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6541 1.7694 -0.3076 3.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3263 -57.2002 -78.3397 10.3621 18.9203 -5.3481

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