GENERAL INFO

Title: /20H2O/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497064
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H40O20
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: -1529.57745377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 2.3947 -1.0626 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7352 -130.9539 -121.3883 3.7583 -0.4030 -9.5219

JOB |

Energies

Energy Value Units
SCF Done: -1529.57745377 Eh
Zero-point correction 0.514163 Eh
Thermal correction to Energy 0.560294 Eh
Thermal correction to Enthalpy 0.561238 Eh
Thermal correction to Gibbs Free Energy 0.436967 Eh
Sum of electronic and zero-point Energies -1529.063291 Eh
Sum of electronic and thermal Energies -1529.017160 Eh
Sum of electronic and thermal Enthalpies -1529.016216 Eh
Sum of electronic and thermal Free Energies -1529.140487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 2.3946 -1.0626 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7352 -130.9539 -121.3883 3.7583 -0.4030 -9.5219

JOB |

Energies

Energy Value Units
SCF Done: -1529.57745377 Eh

Energy Value Units
HF -1529.5774538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 2.3947 -1.0626 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7352 -130.9539 -121.3883 3.7583 -0.4030 -9.5219

JOB |

Energies

Energy Value Units
SCF Done: -1529.57745377 Eh

Energy Value Units
HF -1529.5774538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 2.3947 -1.0626 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7352 -130.9539 -121.3883 3.7583 -0.4030 -9.5219

JOB |

Energies

Energy Value Units
SCF Done: -1529.63561776 Eh

Energy Value Units
HF -1529.6356178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 2.2685 -0.9625 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6868 -129.5329 -120.5185 3.7789 -0.2701 -8.9063

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