GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496224
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: -535.323704954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 -1.8836 2.5011 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279

JOB |

Energies

Energy Value Units
SCF Done: -535.323704954 Eh
Zero-point correction 0.176640 Eh
Thermal correction to Energy 0.193300 Eh
Thermal correction to Enthalpy 0.194244 Eh
Thermal correction to Gibbs Free Energy 0.134443 Eh
Sum of electronic and zero-point Energies -535.147065 Eh
Sum of electronic and thermal Energies -535.130405 Eh
Sum of electronic and thermal Enthalpies -535.129461 Eh
Sum of electronic and thermal Free Energies -535.189262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 -1.8836 2.5011 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279

JOB |

Energies

Energy Value Units
SCF Done: -535.323704954 Eh

Energy Value Units
HF -535.323705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 -1.8836 2.5011 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279

JOB |

Energies

Energy Value Units
SCF Done: -535.323704954 Eh

Energy Value Units
HF -535.323705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 -1.8836 2.5011 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345319922 Eh

Energy Value Units
HF -535.3453199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3500 -1.7749 2.3306 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3253 -54.2612 -40.8117 2.2882 -0.7257 6.8562

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