GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496310
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: -535.322774372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.5712 -0.0000 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069

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Energies

Energy Value Units
SCF Done: -535.322774372 Eh
Zero-point correction 0.177112 Eh
Thermal correction to Energy 0.193700 Eh
Thermal correction to Enthalpy 0.194644 Eh
Thermal correction to Gibbs Free Energy 0.135311 Eh
Sum of electronic and zero-point Energies -535.145662 Eh
Sum of electronic and thermal Energies -535.129074 Eh
Sum of electronic and thermal Enthalpies -535.128130 Eh
Sum of electronic and thermal Free Energies -535.187463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.5712 -0.0000 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -535.322774372 Eh

Energy Value Units
HF -535.3227744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.5712 -0.0000 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -535.322774372 Eh

Energy Value Units
HF -535.3227744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.5712 -0.0000 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345347354 Eh

Energy Value Units
HF -535.3453474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.3591 -0.0000 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5380 -47.6900 -35.2984 -0.0001 -4.3758 -0.0066

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