GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499037
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: -458.842991275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.4640 -0.2037 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773

JOB |

Energies

Energy Value Units
SCF Done: -458.842991275 Eh
Zero-point correction 0.149874 Eh
Thermal correction to Energy 0.164578 Eh
Thermal correction to Enthalpy 0.165522 Eh
Thermal correction to Gibbs Free Energy 0.108954 Eh
Sum of electronic and zero-point Energies -458.693118 Eh
Sum of electronic and thermal Energies -458.678413 Eh
Sum of electronic and thermal Enthalpies -458.677469 Eh
Sum of electronic and thermal Free Energies -458.734037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.4640 -0.2037 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773

JOB |

Energies

Energy Value Units
SCF Done: -458.842991275 Eh

Energy Value Units
HF -458.8429913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.4640 -0.2037 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773

JOB |

Energies

Energy Value Units
SCF Done: -458.842991275 Eh

Energy Value Units
HF -458.8429913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.4640 -0.2037 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862538227 Eh

Energy Value Units
HF -458.8625382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.2942 -0.1885 2.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8815 -36.1823 -37.5814 -0.0004 0.0073 3.9003

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