GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496238
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: -535.322502059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 1.2796 -1.0573 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198

JOB |

Energies

Energy Value Units
SCF Done: -535.322502059 Eh
Zero-point correction 0.176916 Eh
Thermal correction to Energy 0.193472 Eh
Thermal correction to Enthalpy 0.194416 Eh
Thermal correction to Gibbs Free Energy 0.134856 Eh
Sum of electronic and zero-point Energies -535.145586 Eh
Sum of electronic and thermal Energies -535.129031 Eh
Sum of electronic and thermal Enthalpies -535.128086 Eh
Sum of electronic and thermal Free Energies -535.187646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 1.2796 -1.0573 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198

JOB |

Energies

Energy Value Units
SCF Done: -535.322502059 Eh

Energy Value Units
HF -535.3225021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 1.2796 -1.0573 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198

JOB |

Energies

Energy Value Units
SCF Done: -535.322502059 Eh

Energy Value Units
HF -535.3225021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 1.2796 -1.0573 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9113 -43.7722 -56.0558 7.6897 -1.7419 6.0198

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344708951 Eh

Energy Value Units
HF -535.344709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3048 1.2063 -1.0239 2.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4865 -43.3845 -55.0518 7.2571 -1.7111 5.7748

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