GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496272
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: -535.322568324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6951 -1.5755 -0.8846 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088

JOB |

Energies

Energy Value Units
SCF Done: -535.322568324 Eh
Zero-point correction 0.176780 Eh
Thermal correction to Energy 0.193347 Eh
Thermal correction to Enthalpy 0.194291 Eh
Thermal correction to Gibbs Free Energy 0.134811 Eh
Sum of electronic and zero-point Energies -535.145788 Eh
Sum of electronic and thermal Energies -535.129221 Eh
Sum of electronic and thermal Enthalpies -535.128277 Eh
Sum of electronic and thermal Free Energies -535.187758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6951 -1.5755 -0.8846 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088

JOB |

Energies

Energy Value Units
SCF Done: -535.322568324 Eh

Energy Value Units
HF -535.3225683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6951 -1.5755 -0.8846 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088

JOB |

Energies

Energy Value Units
SCF Done: -535.322568324 Eh

Energy Value Units
HF -535.3225683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6951 -1.5755 -0.8846 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344844316 Eh

Energy Value Units
HF -535.3448443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4810 -1.4983 -0.8058 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0012 -37.7280 -48.9260 -10.4330 0.4232 4.4858

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