GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496246
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: -535.323419536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5158 -1.5322 0.3379 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974

JOB |

Energies

Energy Value Units
SCF Done: -535.323419536 Eh
Zero-point correction 0.176104 Eh
Thermal correction to Energy 0.192983 Eh
Thermal correction to Enthalpy 0.193928 Eh
Thermal correction to Gibbs Free Energy 0.133004 Eh
Sum of electronic and zero-point Energies -535.147315 Eh
Sum of electronic and thermal Energies -535.130436 Eh
Sum of electronic and thermal Enthalpies -535.129492 Eh
Sum of electronic and thermal Free Energies -535.190416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5158 -1.5322 0.3379 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974

JOB |

Energies

Energy Value Units
SCF Done: -535.323419536 Eh

Energy Value Units
HF -535.3234195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5158 -1.5322 0.3379 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974

JOB |

Energies

Energy Value Units
SCF Done: -535.323419536 Eh

Energy Value Units
HF -535.3234195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5158 -1.5322 0.3379 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345254686 Eh

Energy Value Units
HF -535.3452547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3334 -1.3897 0.2977 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5747 -39.6544 -46.4776 -3.9502 -1.5924 5.6762

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