GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.321594074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2256 3.0085 -4.7993 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873

JOB |

Energies

Energy Value Units
SCF Done: -535.321594074 Eh
Zero-point correction 0.176530 Eh
Thermal correction to Energy 0.193251 Eh
Thermal correction to Enthalpy 0.194195 Eh
Thermal correction to Gibbs Free Energy 0.134230 Eh
Sum of electronic and zero-point Energies -535.145064 Eh
Sum of electronic and thermal Energies -535.128343 Eh
Sum of electronic and thermal Enthalpies -535.127399 Eh
Sum of electronic and thermal Free Energies -535.187364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2256 3.0085 -4.7993 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873

JOB |

Energies

Energy Value Units
SCF Done: -535.321594074 Eh

Energy Value Units
HF -535.3215941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2256 3.0085 -4.7993 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873

JOB |

Energies

Energy Value Units
SCF Done: -535.321594074 Eh

Energy Value Units
HF -535.3215941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2256 3.0085 -4.7993 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.343718822 Eh

Energy Value Units
HF -535.3437188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 2.8368 -4.5094 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7653 -39.7491 -48.9228 -6.0202 -8.3616 0.3886

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