GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498815
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: -458.299934264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8642 -2.2560 -0.3988 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139

JOB |

Energies

Energy Value Units
SCF Done: -458.299934264 Eh
Zero-point correction 0.138499 Eh
Thermal correction to Energy 0.151637 Eh
Thermal correction to Enthalpy 0.152582 Eh
Thermal correction to Gibbs Free Energy 0.100527 Eh
Sum of electronic and zero-point Energies -458.161435 Eh
Sum of electronic and thermal Energies -458.148297 Eh
Sum of electronic and thermal Enthalpies -458.147353 Eh
Sum of electronic and thermal Free Energies -458.199407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8642 -2.2560 -0.3988 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139

JOB |

Energies

Energy Value Units
SCF Done: -458.299934264 Eh

Energy Value Units
HF -458.2999343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8642 -2.2560 -0.3988 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139

JOB |

Energies

Energy Value Units
SCF Done: -458.299934264 Eh

Energy Value Units
HF -458.2999343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8642 -2.2560 -0.3988 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139

JOB |

Energies

Energy Value Units
SCF Done: -458.318692111 Eh

Energy Value Units
HF -458.3186921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8292 -2.0258 -0.2984 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1164 -52.6266 -52.3519 4.2743 0.6639 4.0362

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