GENERAL INFO

Title: /4H2O/4H2O-solo/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499079
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: -305.888712400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0004 -0.0001 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1137 -21.9966 -27.5109 0.1879 -0.8911 -9.9439

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Energies

Energy Value Units
SCF Done: -305.888712400 Eh
Zero-point correction 0.098619 Eh
Thermal correction to Energy 0.108384 Eh
Thermal correction to Enthalpy 0.109328 Eh
Thermal correction to Gibbs Free Energy 0.065002 Eh
Sum of electronic and zero-point Energies -305.790093 Eh
Sum of electronic and thermal Energies -305.780328 Eh
Sum of electronic and thermal Enthalpies -305.779384 Eh
Sum of electronic and thermal Free Energies -305.823711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0004 -0.0001 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1137 -21.9966 -27.5109 0.1879 -0.8911 -9.9439

JOB |

Energies

Energy Value Units
SCF Done: -305.888712400 Eh

Energy Value Units
HF -305.8887124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0004 -0.0001 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1137 -21.9966 -27.5108 0.1879 -0.8911 -9.9439

JOB |

Energies

Energy Value Units
SCF Done: -305.888712400 Eh

Energy Value Units
HF -305.8887124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0004 -0.0001 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1137 -21.9966 -27.5108 0.1879 -0.8911 -9.9439

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -305.902036630 Eh

Energy Value Units
HF -305.9020366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0003 -0.0001 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9984 -21.8843 -27.2689 0.1764 -0.8826 -9.3483

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