GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495400
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: -382.366846061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 -0.1235 0.9466 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304

JOB |

Energies

Energy Value Units
SCF Done: -382.366846061 Eh
Zero-point correction 0.123795 Eh
Thermal correction to Energy 0.136329 Eh
Thermal correction to Enthalpy 0.137274 Eh
Thermal correction to Gibbs Free Energy 0.085358 Eh
Sum of electronic and zero-point Energies -382.243051 Eh
Sum of electronic and thermal Energies -382.230517 Eh
Sum of electronic and thermal Enthalpies -382.229572 Eh
Sum of electronic and thermal Free Energies -382.281488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 -0.1235 0.9466 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304

JOB |

Energies

Energy Value Units
SCF Done: -382.366846061 Eh

Energy Value Units
HF -382.3668461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 -0.1235 0.9466 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304

JOB |

Energies

Energy Value Units
SCF Done: -382.366846061 Eh

Energy Value Units
HF -382.3668461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 -0.1235 0.9466 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382563869 Eh

Energy Value Units
HF -382.3825639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1983 -0.1069 0.8681 0.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4180 -29.4578 -29.9295 -0.6643 4.4790 -0.2270

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