GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495659
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: -1605.47821593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5361 1.0502 -1.2179 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3150 -125.8674 -148.3636 16.6823 -22.5853 9.9328

JOB |

Energies

Energy Value Units
SCF Done: -1605.47821593 Eh
Zero-point correction 0.548928 Eh
Thermal correction to Energy 0.597526 Eh
Thermal correction to Enthalpy 0.598471 Eh
Thermal correction to Gibbs Free Energy 0.468778 Eh
Sum of electronic and zero-point Energies -1604.929287 Eh
Sum of electronic and thermal Energies -1604.880690 Eh
Sum of electronic and thermal Enthalpies -1604.879745 Eh
Sum of electronic and thermal Free Energies -1605.009438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5361 1.0502 -1.2179 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3150 -125.8674 -148.3636 16.6823 -22.5853 9.9328

JOB |

Energies

Energy Value Units
SCF Done: -1605.47821593 Eh

Energy Value Units
HF -1605.4782159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5361 1.0502 -1.2179 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3150 -125.8674 -148.3636 16.6823 -22.5853 9.9328

JOB |

Energies

Energy Value Units
SCF Done: -1605.47821593 Eh

Energy Value Units
HF -1605.4782159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5361 1.0502 -1.2179 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3150 -125.8674 -148.3636 16.6823 -22.5853 9.9328

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1605.54159067 Eh

Energy Value Units
HF -1605.5415907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3651 1.0090 -1.1933 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4567 -124.7793 -146.3270 15.8365 -21.4950 9.4462

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