GENERAL INFO

Title: 000245374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21ClO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1154.64560608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4544 0.5349 0.1612 4.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3463 -113.8766 -101.1853 14.0767 0.1107 -0.1750

JOB |

Energies

Energy Value Units
SCF Done: -1154.64559921 Eh
Zero-point correction 0.310925 Eh
Thermal correction to Energy 0.331222 Eh
Thermal correction to Enthalpy 0.332167 Eh
Thermal correction to Gibbs Free Energy 0.256252 Eh
Sum of electronic and zero-point Energies -1154.334674 Eh
Sum of electronic and thermal Energies -1154.314377 Eh
Sum of electronic and thermal Enthalpies -1154.313433 Eh
Sum of electronic and thermal Free Energies -1154.389347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4656 0.4348 0.1521 4.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4941 -114.4685 -101.1846 15.0703 0.2278 -0.1723

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