GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496216
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: -535.325797116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 0.4045 1.1087 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518

JOB |

Energies

Energy Value Units
SCF Done: -535.325797116 Eh
Zero-point correction 0.177275 Eh
Thermal correction to Energy 0.193599 Eh
Thermal correction to Enthalpy 0.194543 Eh
Thermal correction to Gibbs Free Energy 0.135591 Eh
Sum of electronic and zero-point Energies -535.148522 Eh
Sum of electronic and thermal Energies -535.132198 Eh
Sum of electronic and thermal Enthalpies -535.131254 Eh
Sum of electronic and thermal Free Energies -535.190206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 0.4045 1.1087 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518

JOB |

Energies

Energy Value Units
SCF Done: -535.325797116 Eh

Energy Value Units
HF -535.3257971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 0.4045 1.1087 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518

JOB |

Energies

Energy Value Units
SCF Done: -535.325797116 Eh

Energy Value Units
HF -535.3257971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 0.4045 1.1087 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.347520989 Eh

Energy Value Units
HF -535.347521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3480 0.3854 1.0180 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3313 -37.9904 -54.3936 -0.3143 -8.3914 -0.6098

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