GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496284
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: -535.322987474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -0.8964 -0.0491 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944

JOB |

Energies

Energy Value Units
SCF Done: -535.322987474 Eh
Zero-point correction 0.176034 Eh
Thermal correction to Energy 0.192948 Eh
Thermal correction to Enthalpy 0.193892 Eh
Thermal correction to Gibbs Free Energy 0.132750 Eh
Sum of electronic and zero-point Energies -535.146953 Eh
Sum of electronic and thermal Energies -535.130040 Eh
Sum of electronic and thermal Enthalpies -535.129096 Eh
Sum of electronic and thermal Free Energies -535.190237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -0.8964 -0.0491 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944

JOB |

Energies

Energy Value Units
SCF Done: -535.322987474 Eh

Energy Value Units
HF -535.3229875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -0.8964 -0.0491 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944

JOB |

Energies

Energy Value Units
SCF Done: -535.322987474 Eh

Energy Value Units
HF -535.3229875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -0.8964 -0.0491 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0938 -52.5921 -36.1040 5.4958 -1.7715 6.9944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344672864 Eh

Energy Value Units
HF -535.3446729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9271 -0.8270 -0.0364 1.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0465 -51.8732 -36.1239 5.0942 -1.7298 6.6539

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