GENERAL INFO

Title: /20H2O/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497078
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1529.64912402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0392 -1.4644 -0.2693 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9424 -144.1294 -152.1712 2.3648 0.0797 23.3079

JOB |

Energies

Energy Value Units
SCF Done: -1529.64912402 Eh
Zero-point correction 0.495796 Eh
Thermal correction to Energy 0.544638 Eh
Thermal correction to Enthalpy 0.545582 Eh
Thermal correction to Gibbs Free Energy 0.414034 Eh
Sum of electronic and zero-point Energies -1529.153328 Eh
Sum of electronic and thermal Energies -1529.104487 Eh
Sum of electronic and thermal Enthalpies -1529.103542 Eh
Sum of electronic and thermal Free Energies -1529.235090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0392 -1.4644 -0.2693 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9424 -144.1294 -152.1712 2.3648 0.0797 23.3079

JOB |

Energies

Energy Value Units
SCF Done: -1529.64912402 Eh

Energy Value Units
HF -1529.649124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0392 -1.4644 -0.2693 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9424 -144.1294 -152.1712 2.3648 0.0797 23.3079

JOB |

Energies

Energy Value Units
SCF Done: -1529.64912402 Eh

Energy Value Units
HF -1529.649124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0392 -1.4644 -0.2693 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9424 -144.1294 -152.1712 2.3648 0.0797 23.3079

JOB |

Energies

Energy Value Units
SCF Done: -1529.70240931 Eh

Energy Value Units
HF -1529.7024093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 -1.3974 -0.2267 1.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2503 -142.1675 -149.5201 2.4205 -0.0901 22.4314

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