GENERAL INFO

Title: /4H2O/4H2O-solo/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8O4
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: -305.890463408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -305.890463408 Eh
Zero-point correction 0.099033 Eh
Thermal correction to Energy 0.108568 Eh
Thermal correction to Enthalpy 0.109513 Eh
Thermal correction to Gibbs Free Energy 0.066106 Eh
Sum of electronic and zero-point Energies -305.791430 Eh
Sum of electronic and thermal Energies -305.781895 Eh
Sum of electronic and thermal Enthalpies -305.780951 Eh
Sum of electronic and thermal Free Energies -305.824358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -305.890463408 Eh

Energy Value Units
HF -305.8904634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -305.890463408 Eh

Energy Value Units
HF -305.8904634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -305.903655067 Eh

Energy Value Units
HF -305.9036551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8878 -23.8752 -24.7545 0.0035 -0.0000 -0.0001

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