GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498835
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -458.299120241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8895 -1.4970 0.2048 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737

JOB |

Energies

Energy Value Units
SCF Done: -458.299120241 Eh
Zero-point correction 0.137835 Eh
Thermal correction to Energy 0.151385 Eh
Thermal correction to Enthalpy 0.152329 Eh
Thermal correction to Gibbs Free Energy 0.098614 Eh
Sum of electronic and zero-point Energies -458.161285 Eh
Sum of electronic and thermal Energies -458.147735 Eh
Sum of electronic and thermal Enthalpies -458.146791 Eh
Sum of electronic and thermal Free Energies -458.200507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8895 -1.4970 0.2048 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737

JOB |

Energies

Energy Value Units
SCF Done: -458.299120241 Eh

Energy Value Units
HF -458.2991202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8895 -1.4970 0.2048 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737

JOB |

Energies

Energy Value Units
SCF Done: -458.299120241 Eh

Energy Value Units
HF -458.2991202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8895 -1.4970 0.2048 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737

JOB |

Energies

Energy Value Units
SCF Done: -458.318444640 Eh

Energy Value Units
HF -458.3184446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8202 -1.3416 0.2527 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6541 -55.1266 -49.8120 2.1413 -0.9555 1.1708

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