GENERAL INFO

Title: 000171761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 1 O 4
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: -1073.97139237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3637 0.2766 -0.0622 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5448 -81.2844 -93.0892 -0.2206 6.0713 -4.0080

JOB |

Energies

Energy Value Units
SCF Done: -1073.97137728 Eh
Zero-point correction 0.225992 Eh
Thermal correction to Energy 0.241720 Eh
Thermal correction to Enthalpy 0.242665 Eh
Thermal correction to Gibbs Free Energy 0.181252 Eh
Sum of electronic and zero-point Energies -1073.745385 Eh
Sum of electronic and thermal Energies -1073.729657 Eh
Sum of electronic and thermal Enthalpies -1073.728713 Eh
Sum of electronic and thermal Free Energies -1073.790125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3631 0.2436 -0.1607 2.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0400 -82.8301 -91.5480 4.2568 3.9382 -5.5723

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