GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496250
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: -535.322290938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 0.6376 0.2491 1.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1411 -33.7082 -53.8764 -2.7513 -2.1283 -1.4603

JOB |

Energies

Energy Value Units
SCF Done: -535.322290938 Eh
Zero-point correction 0.176160 Eh
Thermal correction to Energy 0.193125 Eh
Thermal correction to Enthalpy 0.194069 Eh
Thermal correction to Gibbs Free Energy 0.132578 Eh
Sum of electronic and zero-point Energies -535.146131 Eh
Sum of electronic and thermal Energies -535.129166 Eh
Sum of electronic and thermal Enthalpies -535.128222 Eh
Sum of electronic and thermal Free Energies -535.189713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 0.6376 0.2491 1.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1411 -33.7082 -53.8764 -2.7513 -2.1283 -1.4603

JOB |

Energies

Energy Value Units
SCF Done: -535.322290938 Eh

Energy Value Units
HF -535.3222909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 0.6376 0.2491 1.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1411 -33.7082 -53.8765 -2.7513 -2.1283 -1.4603

JOB |

Energies

Energy Value Units
SCF Done: -535.322290938 Eh

Energy Value Units
HF -535.3222909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 0.6376 0.2491 1.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1411 -33.7082 -53.8765 -2.7513 -2.1283 -1.4603

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344281090 Eh

Energy Value Units
HF -535.3442811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 0.5833 0.2076 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6995 -33.8156 -53.0586 -2.4698 -1.9507 -1.3025

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