GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495374
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: -382.366846096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 0.2120 0.9448 0.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843

JOB |

Energies

Energy Value Units
SCF Done: -382.366846096 Eh
Zero-point correction 0.123807 Eh
Thermal correction to Energy 0.136336 Eh
Thermal correction to Enthalpy 0.137280 Eh
Thermal correction to Gibbs Free Energy 0.085400 Eh
Sum of electronic and zero-point Energies -382.243039 Eh
Sum of electronic and thermal Energies -382.230510 Eh
Sum of electronic and thermal Enthalpies -382.229566 Eh
Sum of electronic and thermal Free Energies -382.281446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 0.2120 0.9448 0.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843

JOB |

Energies

Energy Value Units
SCF Done: -382.366846096 Eh

Energy Value Units
HF -382.3668461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 0.2120 0.9448 0.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843

JOB |

Energies

Energy Value Units
SCF Done: -382.366846096 Eh

Energy Value Units
HF -382.3668461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 0.2120 0.9448 0.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382566665 Eh

Energy Value Units
HF -382.3825667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 0.1893 0.8664 0.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0124 -28.9005 -29.9160 0.6316 4.1874 1.4985

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