GENERAL INFO

Title: /20H2O/gas CONF88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497068
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

JOB |

Energies

Energy Value Units
SCF Done: -1529.57593189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1280 3.0021 -1.9044 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9088 -127.8937 -122.1353 -8.4110 -6.2314 -3.8786

JOB |

Energies

Energy Value Units
SCF Done: -1529.57593189 Eh
Zero-point correction 0.514199 Eh
Thermal correction to Energy 0.560425 Eh
Thermal correction to Enthalpy 0.561369 Eh
Thermal correction to Gibbs Free Energy 0.436461 Eh
Sum of electronic and zero-point Energies -1529.061733 Eh
Sum of electronic and thermal Energies -1529.015507 Eh
Sum of electronic and thermal Enthalpies -1529.014563 Eh
Sum of electronic and thermal Free Energies -1529.139471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1280 3.0021 -1.9044 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9088 -127.8938 -122.1353 -8.4110 -6.2314 -3.8786

JOB |

Energies

Energy Value Units
SCF Done: -1529.57593189 Eh

Energy Value Units
HF -1529.5759319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1280 3.0021 -1.9044 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9088 -127.8938 -122.1353 -8.4110 -6.2314 -3.8786

JOB |

Energies

Energy Value Units
SCF Done: -1529.57593188 Eh

Energy Value Units
HF -1529.5759319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1280 3.0021 -1.9044 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9088 -127.8938 -122.1353 -8.4110 -6.2314 -3.8786

JOB |

Energies

Energy Value Units
SCF Done: -1529.63346371 Eh

Energy Value Units
HF -1529.6334637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9561 2.8672 -1.8103 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3353 -126.5844 -121.0998 -7.9612 -5.8139 -3.7111

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