GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495366
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: -382.366846832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.1231 0.9445 0.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461

JOB |

Energies

Energy Value Units
SCF Done: -382.366846832 Eh
Zero-point correction 0.123796 Eh
Thermal correction to Energy 0.136332 Eh
Thermal correction to Enthalpy 0.137276 Eh
Thermal correction to Gibbs Free Energy 0.085353 Eh
Sum of electronic and zero-point Energies -382.243051 Eh
Sum of electronic and thermal Energies -382.230515 Eh
Sum of electronic and thermal Enthalpies -382.229571 Eh
Sum of electronic and thermal Free Energies -382.281494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.1231 0.9445 0.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461

JOB |

Energies

Energy Value Units
SCF Done: -382.366846832 Eh

Energy Value Units
HF -382.3668468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.1231 0.9445 0.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461

JOB |

Energies

Energy Value Units
SCF Done: -382.366846832 Eh

Energy Value Units
HF -382.3668468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.1231 0.9445 0.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382565016 Eh

Energy Value Units
HF -382.382565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 -0.1065 0.8662 0.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3852 -29.4732 -29.9418 0.6674 -4.4775 -0.1477

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