GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499094
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: -458.840867960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 1.0556 0.1283 1.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738

JOB |

Energies

Energy Value Units
SCF Done: -458.840867960 Eh
Zero-point correction 0.149377 Eh
Thermal correction to Energy 0.164510 Eh
Thermal correction to Enthalpy 0.165454 Eh
Thermal correction to Gibbs Free Energy 0.107137 Eh
Sum of electronic and zero-point Energies -458.691491 Eh
Sum of electronic and thermal Energies -458.676358 Eh
Sum of electronic and thermal Enthalpies -458.675414 Eh
Sum of electronic and thermal Free Energies -458.733731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 1.0556 0.1283 1.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738

JOB |

Energies

Energy Value Units
SCF Done: -458.840867960 Eh

Energy Value Units
HF -458.840868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 1.0556 0.1283 1.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738

JOB |

Energies

Energy Value Units
SCF Done: -458.840867960 Eh

Energy Value Units
HF -458.840868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 1.0556 0.1283 1.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.859559669 Eh

Energy Value Units
HF -458.8595597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6753 0.9997 0.1088 1.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6266 -40.8862 -37.7640 -4.3886 -3.4206 -2.4608

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