GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499100
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: -458.842754989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0001 0.0012 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -458.842754989 Eh
Zero-point correction 0.148712 Eh
Thermal correction to Energy 0.164190 Eh
Thermal correction to Enthalpy 0.165134 Eh
Thermal correction to Gibbs Free Energy 0.105529 Eh
Sum of electronic and zero-point Energies -458.694043 Eh
Sum of electronic and thermal Energies -458.678565 Eh
Sum of electronic and thermal Enthalpies -458.677621 Eh
Sum of electronic and thermal Free Energies -458.737226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0001 0.0012 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -458.842754989 Eh

Energy Value Units
HF -458.842755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0001 0.0012 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -458.842754989 Eh

Energy Value Units
HF -458.842755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0001 0.0012 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.860917720 Eh

Energy Value Units
HF -458.8609177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 0.0010 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1396 -36.1450 -33.7085 -0.0028 -0.0015 -0.0010

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