GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496274
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: -535.323233822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6807 1.3492 -0.1006 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110

JOB |

Energies

Energy Value Units
SCF Done: -535.323233822 Eh
Zero-point correction 0.176190 Eh
Thermal correction to Energy 0.193029 Eh
Thermal correction to Enthalpy 0.193973 Eh
Thermal correction to Gibbs Free Energy 0.133009 Eh
Sum of electronic and zero-point Energies -535.147043 Eh
Sum of electronic and thermal Energies -535.130205 Eh
Sum of electronic and thermal Enthalpies -535.129261 Eh
Sum of electronic and thermal Free Energies -535.190225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6807 1.3492 -0.1006 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110

JOB |

Energies

Energy Value Units
SCF Done: -535.323233822 Eh

Energy Value Units
HF -535.3232338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6807 1.3492 -0.1006 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110

JOB |

Energies

Energy Value Units
SCF Done: -535.323233822 Eh

Energy Value Units
HF -535.3232338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6807 1.3492 -0.1006 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345067836 Eh

Energy Value Units
HF -535.3450678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6876 1.2441 -0.0882 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6059 -52.4854 -34.4154 -3.9240 0.4750 -0.9099

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