GENERAL INFO

Title: /15H2O/15-agua/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496820
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: -1147.17258769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 -1.2386 0.1088 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0114 -102.7795 -96.2169 4.8155 3.2365 1.4246

JOB |

Energies

Energy Value Units
SCF Done: -1147.17258769 Eh
Zero-point correction 0.384836 Eh
Thermal correction to Energy 0.419557 Eh
Thermal correction to Enthalpy 0.420501 Eh
Thermal correction to Gibbs Free Energy 0.320074 Eh
Sum of electronic and zero-point Energies -1146.787751 Eh
Sum of electronic and thermal Energies -1146.753031 Eh
Sum of electronic and thermal Enthalpies -1146.752086 Eh
Sum of electronic and thermal Free Energies -1146.852514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 -1.2387 0.1088 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0114 -102.7795 -96.2169 4.8155 3.2365 1.4246

JOB |

Energies

Energy Value Units
SCF Done: -1147.17258769 Eh

Energy Value Units
HF -1147.1725877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 -1.2386 0.1088 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0114 -102.7795 -96.2169 4.8155 3.2365 1.4246

JOB |

Energies

Energy Value Units
SCF Done: -1147.17258769 Eh

Energy Value Units
HF -1147.1725877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 -1.2386 0.1088 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0114 -102.7795 -96.2169 4.8155 3.2365 1.4246

JOB |

Energies

Energy Value Units
SCF Done: -1147.21616330 Eh

Energy Value Units
HF -1147.2161633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 -1.1454 0.0765 1.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8975 -101.2279 -95.3255 4.5945 3.1288 1.4034

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