GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496276
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: -535.323474759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4378 2.0322 -0.4184 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5714 -39.1348 -46.5603 1.8395 -6.2660 6.8498

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Energies

Energy Value Units
SCF Done: -535.323474759 Eh
Zero-point correction 0.175917 Eh
Thermal correction to Energy 0.192881 Eh
Thermal correction to Enthalpy 0.193825 Eh
Thermal correction to Gibbs Free Energy 0.132720 Eh
Sum of electronic and zero-point Energies -535.147558 Eh
Sum of electronic and thermal Energies -535.130594 Eh
Sum of electronic and thermal Enthalpies -535.129650 Eh
Sum of electronic and thermal Free Energies -535.190755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4378 2.0322 -0.4184 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5714 -39.1348 -46.5602 1.8395 -6.2660 6.8498

JOB |

Energies

Energy Value Units
SCF Done: -535.323474759 Eh

Energy Value Units
HF -535.3234748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4378 2.0322 -0.4184 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5714 -39.1348 -46.5602 1.8395 -6.2660 6.8498

JOB |

Energies

Energy Value Units
SCF Done: -535.323474759 Eh

Energy Value Units
HF -535.3234748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4378 2.0322 -0.4184 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5714 -39.1348 -46.5602 1.8395 -6.2660 6.8498

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345188254 Eh

Energy Value Units
HF -535.3451883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2547 1.8822 -0.4006 3.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1812 -38.9577 -46.0962 1.7024 -5.8530 6.5917

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