GENERAL INFO

Title: /20H2O/water CONF126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497070
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H40O20
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: -1529.64894964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 3.8118 4.3549 6.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9553 -140.6419 -175.2427 13.0987 -1.0199 -2.1431

JOB |

Energies

Energy Value Units
SCF Done: -1529.64894964 Eh
Zero-point correction 0.497549 Eh
Thermal correction to Energy 0.546599 Eh
Thermal correction to Enthalpy 0.547543 Eh
Thermal correction to Gibbs Free Energy 0.416218 Eh
Sum of electronic and zero-point Energies -1529.151400 Eh
Sum of electronic and thermal Energies -1529.102350 Eh
Sum of electronic and thermal Enthalpies -1529.101406 Eh
Sum of electronic and thermal Free Energies -1529.232731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 3.8118 4.3549 6.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9553 -140.6420 -175.2428 13.0988 -1.0199 -2.1431

JOB |

Energies

Energy Value Units
SCF Done: -1529.64894964 Eh

Energy Value Units
HF -1529.6489496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 3.8118 4.3549 6.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9552 -140.6419 -175.2427 13.0987 -1.0198 -2.1431

JOB |

Energies

Energy Value Units
SCF Done: -1529.64894964 Eh

Energy Value Units
HF -1529.6489496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 3.8118 4.3549 6.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9552 -140.6419 -175.2427 13.0987 -1.0198 -2.1431

JOB |

Energies

Energy Value Units
SCF Done: -1529.70295241 Eh

Energy Value Units
HF -1529.7029524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1796 3.6980 4.2393 6.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3111 -138.6500 -172.1715 12.7189 -0.8447 -2.0466

Report data Creative Commons License
This HTML file Creative Commons License