GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499059
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: -458.842024706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 3.8068 0.5524 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232

JOB |

Energies

Energy Value Units
SCF Done: -458.842024706 Eh
Zero-point correction 0.149797 Eh
Thermal correction to Energy 0.164599 Eh
Thermal correction to Enthalpy 0.165543 Eh
Thermal correction to Gibbs Free Energy 0.109066 Eh
Sum of electronic and zero-point Energies -458.692228 Eh
Sum of electronic and thermal Energies -458.677426 Eh
Sum of electronic and thermal Enthalpies -458.676482 Eh
Sum of electronic and thermal Free Energies -458.732958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 3.8068 0.5524 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232

JOB |

Energies

Energy Value Units
SCF Done: -458.842024706 Eh

Energy Value Units
HF -458.8420247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 3.8068 0.5524 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232

JOB |

Energies

Energy Value Units
SCF Done: -458.842024706 Eh

Energy Value Units
HF -458.8420247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 3.8068 0.5524 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861414359 Eh

Energy Value Units
HF -458.8614144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8753 3.5731 0.5140 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6998 -38.6267 -35.1185 -3.7137 2.8781 5.0456

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