GENERAL INFO

Title: 000044838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 3 O 2
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: -1881.68434952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5828 1.5607 0.8493 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8117 -103.3925 -109.6611 4.0658 -6.1565 -0.8904

JOB |

Energies

Energy Value Units
SCF Done: -1881.68429816 Eh
Zero-point correction 0.225781 Eh
Thermal correction to Energy 0.243609 Eh
Thermal correction to Enthalpy 0.244553 Eh
Thermal correction to Gibbs Free Energy 0.177582 Eh
Sum of electronic and zero-point Energies -1881.458517 Eh
Sum of electronic and thermal Energies -1881.440690 Eh
Sum of electronic and thermal Enthalpies -1881.439745 Eh
Sum of electronic and thermal Free Energies -1881.506717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8213 -1.2773 0.8447 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0706 -101.6626 -110.4976 3.2630 5.9184 0.4213

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