GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496338
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: -535.320749880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 1.2756 2.1216 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447

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Energies

Energy Value Units
SCF Done: -535.320749880 Eh
Zero-point correction 0.175797 Eh
Thermal correction to Energy 0.192957 Eh
Thermal correction to Enthalpy 0.193901 Eh
Thermal correction to Gibbs Free Energy 0.131878 Eh
Sum of electronic and zero-point Energies -535.144953 Eh
Sum of electronic and thermal Energies -535.127793 Eh
Sum of electronic and thermal Enthalpies -535.126849 Eh
Sum of electronic and thermal Free Energies -535.188872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 1.2756 2.1216 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447

JOB |

Energies

Energy Value Units
SCF Done: -535.320749880 Eh

Energy Value Units
HF -535.3207499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 1.2756 2.1216 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447

JOB |

Energies

Energy Value Units
SCF Done: -535.320749880 Eh

Energy Value Units
HF -535.3207499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 1.2756 2.1216 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.342785195 Eh

Energy Value Units
HF -535.3427852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4681 1.2510 1.9960 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8570 -41.3526 -45.3939 -1.8903 9.9252 -0.2998

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