GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499009
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.844410747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 0.4890 -1.0376 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982

JOB |

Energies

Energy Value Units
SCF Done: -458.844410747 Eh
Zero-point correction 0.150873 Eh
Thermal correction to Energy 0.165132 Eh
Thermal correction to Enthalpy 0.166076 Eh
Thermal correction to Gibbs Free Energy 0.111833 Eh
Sum of electronic and zero-point Energies -458.693538 Eh
Sum of electronic and thermal Energies -458.679279 Eh
Sum of electronic and thermal Enthalpies -458.678335 Eh
Sum of electronic and thermal Free Energies -458.732577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 0.4890 -1.0376 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982

JOB |

Energies

Energy Value Units
SCF Done: -458.844410747 Eh

Energy Value Units
HF -458.8444107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 0.4890 -1.0376 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982

JOB |

Energies

Energy Value Units
SCF Done: -458.844410747 Eh

Energy Value Units
HF -458.8444107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 0.4890 -1.0376 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.863575270 Eh

Energy Value Units
HF -458.8635753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6427 0.4449 -0.9654 1.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5704 -28.9198 -48.4487 -3.6002 -3.8896 -4.4331

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