GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495588
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42O21
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1606.13228813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9454 -7.9785 -9.0573 13.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9429 -164.7803 -172.8054 -0.4505 -21.9644 -12.1382

JOB |

Energies

Energy Value Units
SCF Done: -1606.13228813 Eh
Zero-point correction 0.525038 Eh
Thermal correction to Energy 0.576178 Eh
Thermal correction to Enthalpy 0.577122 Eh
Thermal correction to Gibbs Free Energy 0.443104 Eh
Sum of electronic and zero-point Energies -1605.607251 Eh
Sum of electronic and thermal Energies -1605.556110 Eh
Sum of electronic and thermal Enthalpies -1605.555166 Eh
Sum of electronic and thermal Free Energies -1605.689184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9454 -7.9786 -9.0573 13.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9429 -164.7803 -172.8054 -0.4505 -21.9644 -12.1382

JOB |

Energies

Energy Value Units
SCF Done: -1606.13228813 Eh

Energy Value Units
HF -1606.1322881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9454 -7.9785 -9.0573 13.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9429 -164.7803 -172.8054 -0.4505 -21.9644 -12.1382

JOB |

Energies

Energy Value Units
SCF Done: -1606.13228813 Eh

Energy Value Units
HF -1606.1322881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9454 -7.9785 -9.0573 13.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9429 -164.7803 -172.8054 -0.4505 -21.9644 -12.1382

JOB |

Energies

Energy Value Units
SCF Done: -1606.18917816 Eh

Energy Value Units
HF -1606.1891782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6910 -7.7155 -8.7450 12.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4082 -161.8474 -170.1503 -0.5440 -21.4855 -11.9322

Report data Creative Commons License
This HTML file Creative Commons License