GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495655
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42O21
Calculation type: Geometry optimization Minimum
Method(s): wB97XD td - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -1605.48060142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 -1.3827 -2.3659 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5387 -135.5301 -133.3581 26.7924 -1.8388 9.0659

JOB |

Energies

Energy Value Units
SCF Done: -1605.48060142 Eh
Zero-point correction 0.549533 Eh
Thermal correction to Energy 0.597695 Eh
Thermal correction to Enthalpy 0.598640 Eh
Thermal correction to Gibbs Free Energy 0.470495 Eh
Sum of electronic and zero-point Energies -1604.931068 Eh
Sum of electronic and thermal Energies -1604.882906 Eh
Sum of electronic and thermal Enthalpies -1604.881962 Eh
Sum of electronic and thermal Free Energies -1605.010106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 -1.3827 -2.3659 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5387 -135.5301 -133.3581 26.7924 -1.8388 9.0659

JOB |

Energies

Energy Value Units
SCF Done: -1605.48060142 Eh

Energy Value Units
HF -1605.4806014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 -1.3827 -2.3659 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5387 -135.5301 -133.3581 26.7924 -1.8388 9.0659

JOB |

Energies

Energy Value Units
SCF Done: -1605.48060142 Eh

Energy Value Units
HF -1605.4806014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 -1.3827 -2.3659 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5387 -135.5301 -133.3581 26.7924 -1.8388 9.0659

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1605.54394845 Eh

Energy Value Units
HF -1605.5439484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7323 -1.2917 -2.2220 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8110 -133.8274 -132.1215 25.6550 -1.5884 8.5870

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