GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495396
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: -382.366847174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -0.1179 0.9474 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -382.366847174 Eh
Zero-point correction 0.123800 Eh
Thermal correction to Energy 0.136333 Eh
Thermal correction to Enthalpy 0.137277 Eh
Thermal correction to Gibbs Free Energy 0.085369 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 -382.281478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -0.1179 0.9474 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -382.366847174 Eh

Energy Value Units
HF -382.3668472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -0.1179 0.9474 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -382.366847174 Eh

Energy Value Units
HF -382.3668472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -0.1179 0.9474 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382564891 Eh

Energy Value Units
HF -382.3825649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 -0.1017 0.8689 0.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3888 -29.4901 -29.9290 -0.6569 4.4831 -0.1170

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