GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496260
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: -535.322755452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1230 0.9446 -2.7844 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630

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Energies

Energy Value Units
SCF Done: -535.322755452 Eh
Zero-point correction 0.176798 Eh
Thermal correction to Energy 0.193362 Eh
Thermal correction to Enthalpy 0.194306 Eh
Thermal correction to Gibbs Free Energy 0.134860 Eh
Sum of electronic and zero-point Energies -535.145957 Eh
Sum of electronic and thermal Energies -535.129394 Eh
Sum of electronic and thermal Enthalpies -535.128449 Eh
Sum of electronic and thermal Free Energies -535.187896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1230 0.9446 -2.7844 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630

JOB |

Energies

Energy Value Units
SCF Done: -535.322755452 Eh

Energy Value Units
HF -535.3227555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1230 0.9446 -2.7844 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630

JOB |

Energies

Energy Value Units
SCF Done: -535.322755452 Eh

Energy Value Units
HF -535.3227555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1230 0.9446 -2.7844 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344913461 Eh

Energy Value Units
HF -535.3449135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9820 0.8939 -2.6187 3.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3680 -45.3080 -49.6923 7.5895 -6.2641 7.8578

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