GENERAL INFO

Title: /21H2O/21-agua/basicity/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495642
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H43O21
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1606.45461308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 -1.6379 -5.8622 6.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1190 -107.6720 -99.5343 2.8220 -9.2117 16.3924

JOB |

Energies

Energy Value Units
SCF Done: -1606.45461308 Eh
Zero-point correction 0.550663 Eh
Thermal correction to Energy 0.599888 Eh
Thermal correction to Enthalpy 0.600832 Eh
Thermal correction to Gibbs Free Energy 0.468895 Eh
Sum of electronic and zero-point Energies -1605.903950 Eh
Sum of electronic and thermal Energies -1605.854725 Eh
Sum of electronic and thermal Enthalpies -1605.853781 Eh
Sum of electronic and thermal Free Energies -1605.985718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 -1.6380 -5.8622 6.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1189 -107.6719 -99.5343 2.8220 -9.2117 16.3923

JOB |

Energies

Energy Value Units
SCF Done: -1606.45461308 Eh

Energy Value Units
HF -1606.4546131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 -1.6380 -5.8622 6.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1190 -107.6720 -99.5344 2.8220 -9.2117 16.3924

JOB |

Energies

Energy Value Units
SCF Done: -1606.45461308 Eh

Energy Value Units
HF -1606.4546131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 -1.6380 -5.8622 6.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1190 -107.6720 -99.5344 2.8220 -9.2117 16.3924

JOB |

Energies

Energy Value Units
SCF Done: -1606.51388751 Eh

Energy Value Units
HF -1606.5138875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1928 -1.7218 -5.4818 5.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7084 -105.9457 -98.6411 2.8122 -8.7363 15.4495

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