GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495394
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
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: -382.366847660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 -0.1125 0.9478 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -382.366847660 Eh
Zero-point correction 0.123801 Eh
Thermal correction to Energy 0.136334 Eh
Thermal correction to Enthalpy 0.137278 Eh
Thermal correction to Gibbs Free Energy 0.085372 Eh
Sum of electronic and zero-point Energies -382.243047 Eh
Sum of electronic and thermal Energies -382.230514 Eh
Sum of electronic and thermal Enthalpies -382.229570 Eh
Sum of electronic and thermal Free Energies -382.281476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 -0.1125 0.9478 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -382.366847660 Eh

Energy Value Units
HF -382.3668477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 -0.1125 0.9478 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -382.366847660 Eh

Energy Value Units
HF -382.3668477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 -0.1125 0.9478 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -382.382563905 Eh

Energy Value Units
HF -382.3825639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 -0.0967 0.8693 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3557 -29.4945 -29.9420 -0.6534 4.4847 -0.0551

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