GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496288
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: -535.323175888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 -0.8152 -0.2853 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -535.323175888 Eh
Zero-point correction 0.176164 Eh
Thermal correction to Energy 0.193017 Eh
Thermal correction to Enthalpy 0.193961 Eh
Thermal correction to Gibbs Free Energy 0.132968 Eh
Sum of electronic and zero-point Energies -535.147012 Eh
Sum of electronic and thermal Energies -535.130159 Eh
Sum of electronic and thermal Enthalpies -535.129214 Eh
Sum of electronic and thermal Free Energies -535.190208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 -0.8152 -0.2853 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -535.323175888 Eh

Energy Value Units
HF -535.3231759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 -0.8152 -0.2853 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -535.323175888 Eh

Energy Value Units
HF -535.3231759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 -0.8152 -0.2853 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344946606 Eh

Energy Value Units
HF -535.3449466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8904 -0.7534 -0.2674 1.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3332 -52.9699 -35.0150 5.0475 1.6647 -1.2164

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