GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499039
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: -458.842171942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 3.2567 -0.1066 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745

JOB |

Energies

Energy Value Units
SCF Done: -458.842171942 Eh
Zero-point correction 0.150171 Eh
Thermal correction to Energy 0.164806 Eh
Thermal correction to Enthalpy 0.165750 Eh
Thermal correction to Gibbs Free Energy 0.110131 Eh
Sum of electronic and zero-point Energies -458.692001 Eh
Sum of electronic and thermal Energies -458.677366 Eh
Sum of electronic and thermal Enthalpies -458.676422 Eh
Sum of electronic and thermal Free Energies -458.732041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 3.2567 -0.1066 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745

JOB |

Energies

Energy Value Units
SCF Done: -458.842171942 Eh

Energy Value Units
HF -458.8421719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 3.2567 -0.1066 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745

JOB |

Energies

Energy Value Units
SCF Done: -458.842171942 Eh

Energy Value Units
HF -458.8421719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 3.2567 -0.1066 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861350642 Eh

Energy Value Units
HF -458.8613506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0181 3.0626 -0.1163 3.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2012 -36.5341 -47.1202 3.4491 3.2638 7.1105

Report data Creative Commons License
This HTML file Creative Commons License