GENERAL INFO

Title: /20H2O/gas CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497066
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: -1529.57756072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 0.1423 -0.7378 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -115.4903 -134.5389 4.1567 -10.3071 -8.0702

JOB |

Energies

Energy Value Units
SCF Done: -1529.57756072 Eh
Zero-point correction 0.514458 Eh
Thermal correction to Energy 0.560548 Eh
Thermal correction to Enthalpy 0.561492 Eh
Thermal correction to Gibbs Free Energy 0.436770 Eh
Sum of electronic and zero-point Energies -1529.063102 Eh
Sum of electronic and thermal Energies -1529.017013 Eh
Sum of electronic and thermal Enthalpies -1529.016069 Eh
Sum of electronic and thermal Free Energies -1529.140791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 0.1423 -0.7377 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4202 -115.4902 -134.5388 4.1567 -10.3071 -8.0702

JOB |

Energies

Energy Value Units
SCF Done: -1529.57756072 Eh

Energy Value Units
HF -1529.5775607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 0.1423 -0.7377 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -115.4904 -134.5389 4.1567 -10.3071 -8.0702

JOB |

Energies

Energy Value Units
SCF Done: -1529.57756072 Eh

Energy Value Units
HF -1529.5775607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 0.1423 -0.7377 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -115.4904 -134.5389 4.1567 -10.3071 -8.0702

JOB |

Energies

Energy Value Units
SCF Done: -1529.63418051 Eh

Energy Value Units
HF -1529.6341805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9827 0.0788 -0.6804 1.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7363 -114.8743 -133.0021 3.8512 -9.8342 -7.5638

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