GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496172
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: -535.321011282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 -2.8152 0.1672 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084

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Energies

Energy Value Units
SCF Done: -535.321011282 Eh
Zero-point correction 0.175359 Eh
Thermal correction to Energy 0.192718 Eh
Thermal correction to Enthalpy 0.193662 Eh
Thermal correction to Gibbs Free Energy 0.130939 Eh
Sum of electronic and zero-point Energies -535.145652 Eh
Sum of electronic and thermal Energies -535.128293 Eh
Sum of electronic and thermal Enthalpies -535.127349 Eh
Sum of electronic and thermal Free Energies -535.190072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 -2.8152 0.1672 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084

JOB |

Energies

Energy Value Units
SCF Done: -535.321011282 Eh

Energy Value Units
HF -535.3210113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 -2.8152 0.1672 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084

JOB |

Energies

Energy Value Units
SCF Done: -535.321011282 Eh

Energy Value Units
HF -535.3210113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 -2.8152 0.1672 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.342432105 Eh

Energy Value Units
HF -535.3424321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0384 -2.6568 0.1521 3.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4054 -43.0907 -35.3041 -1.1677 1.5778 -5.0370

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