GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496350
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: -535.321724276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -1.7817 1.2692 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040

JOB |

Energies

Energy Value Units
SCF Done: -535.321724276 Eh
Zero-point correction 0.176476 Eh
Thermal correction to Energy 0.193299 Eh
Thermal correction to Enthalpy 0.194243 Eh
Thermal correction to Gibbs Free Energy 0.133702 Eh
Sum of electronic and zero-point Energies -535.145248 Eh
Sum of electronic and thermal Energies -535.128425 Eh
Sum of electronic and thermal Enthalpies -535.127481 Eh
Sum of electronic and thermal Free Energies -535.188023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -1.7817 1.2692 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040

JOB |

Energies

Energy Value Units
SCF Done: -535.321724276 Eh

Energy Value Units
HF -535.3217243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -1.7817 1.2693 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040

JOB |

Energies

Energy Value Units
SCF Done: -535.321724276 Eh

Energy Value Units
HF -535.3217243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -1.7817 1.2693 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.343175761 Eh

Energy Value Units
HF -535.3431758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3923 -1.6680 1.1822 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8693 -54.8884 -46.1132 -5.9266 -2.3956 -0.9564

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