GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496264
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: -535.323103998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 1.2895 -0.1111 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6260 -51.7899 -35.6940 -4.2812 -0.8710 5.2042

JOB |

Energies

Energy Value Units
SCF Done: -535.323103998 Eh
Zero-point correction 0.176072 Eh
Thermal correction to Energy 0.192965 Eh
Thermal correction to Enthalpy 0.193909 Eh
Thermal correction to Gibbs Free Energy 0.132806 Eh
Sum of electronic and zero-point Energies -535.147032 Eh
Sum of electronic and thermal Energies -535.130139 Eh
Sum of electronic and thermal Enthalpies -535.129195 Eh
Sum of electronic and thermal Free Energies -535.190298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 1.2895 -0.1111 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6259 -51.7899 -35.6940 -4.2812 -0.8710 5.2042

JOB |

Energies

Energy Value Units
SCF Done: -535.323103998 Eh

Energy Value Units
HF -535.323104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 1.2895 -0.1111 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6259 -51.7899 -35.6940 -4.2812 -0.8710 5.2042

JOB |

Energies

Energy Value Units
SCF Done: -535.323103998 Eh

Energy Value Units
HF -535.323104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 1.2895 -0.1111 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6259 -51.7899 -35.6940 -4.2812 -0.8710 5.2042

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344867055 Eh

Energy Value Units
HF -535.3448671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6790 1.1902 -0.0929 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4303 -51.1105 -35.7293 -4.0797 -0.8930 4.9339

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