GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496346
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: -535.324225993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 1.7223 -0.8062 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602

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Energies

Energy Value Units
SCF Done: -535.324225993 Eh
Zero-point correction 0.176965 Eh
Thermal correction to Energy 0.193484 Eh
Thermal correction to Enthalpy 0.194428 Eh
Thermal correction to Gibbs Free Energy 0.134958 Eh
Sum of electronic and zero-point Energies -535.147261 Eh
Sum of electronic and thermal Energies -535.130742 Eh
Sum of electronic and thermal Enthalpies -535.129798 Eh
Sum of electronic and thermal Free Energies -535.189268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 1.7223 -0.8062 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602

JOB |

Energies

Energy Value Units
SCF Done: -535.324225993 Eh

Energy Value Units
HF -535.324226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 1.7223 -0.8062 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602

JOB |

Energies

Energy Value Units
SCF Done: -535.324225993 Eh

Energy Value Units
HF -535.324226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 1.7223 -0.8062 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.346060681 Eh

Energy Value Units
HF -535.3460607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1620 1.6233 -0.7879 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9305 -45.0280 -53.1890 -7.5599 -0.5504 6.2734

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