GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495582
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: -1606.12774688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2608 4.9453 1.5502 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5758 -161.6075 -107.1011 -6.8270 -2.6157 -3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1606.12774688 Eh
Zero-point correction 0.519467 Eh
Thermal correction to Energy 0.571628 Eh
Thermal correction to Enthalpy 0.572573 Eh
Thermal correction to Gibbs Free Energy 0.433474 Eh
Sum of electronic and zero-point Energies -1605.608280 Eh
Sum of electronic and thermal Energies -1605.556118 Eh
Sum of electronic and thermal Enthalpies -1605.555174 Eh
Sum of electronic and thermal Free Energies -1605.694273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2608 4.9453 1.5502 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5758 -161.6076 -107.1012 -6.8270 -2.6157 -3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1606.12774688 Eh

Energy Value Units
HF -1606.1277469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2608 4.9453 1.5502 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5758 -161.6075 -107.1011 -6.8270 -2.6157 -3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1606.12774688 Eh

Energy Value Units
HF -1606.1277469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2608 4.9453 1.5502 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5758 -161.6075 -107.1011 -6.8270 -2.6157 -3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1606.18318739 Eh

Energy Value Units
HF -1606.1831874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2206 4.8075 1.5470 6.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4679 -159.0063 -106.2750 -6.5411 -2.5708 -3.5716

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