GENERAL INFO

Title: /15H2O/15-agua/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.17494166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.6108 -0.8908 1.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2161 -83.9437 -104.5832 0.8775 0.9723 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -1147.17494166 Eh
Zero-point correction 0.385229 Eh
Thermal correction to Energy 0.419621 Eh
Thermal correction to Enthalpy 0.420565 Eh
Thermal correction to Gibbs Free Energy 0.321424 Eh
Sum of electronic and zero-point Energies -1146.789712 Eh
Sum of electronic and thermal Energies -1146.755321 Eh
Sum of electronic and thermal Enthalpies -1146.754377 Eh
Sum of electronic and thermal Free Energies -1146.853518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.6108 -0.8908 1.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2162 -83.9437 -104.5833 0.8775 0.9723 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -1147.17494166 Eh

Energy Value Units
HF -1147.1749417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.6108 -0.8908 1.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2161 -83.9437 -104.5832 0.8775 0.9723 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -1147.17494166 Eh

Energy Value Units
HF -1147.1749417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.6108 -0.8908 1.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2161 -83.9437 -104.5832 0.8775 0.9723 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -1147.21845319 Eh

Energy Value Units
HF -1147.2184532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9033 0.5942 -0.8135 1.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2347 -83.7155 -103.3252 0.7488 0.9317 0.1685

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