GENERAL INFO

Title: 000107062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 2 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: -1421.10824105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7478 -4.4048 -0.0077 5.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8266 -97.6190 -91.2353 -7.1902 -0.3822 0.8507

JOB |

Energies

Energy Value Units
SCF Done: -1421.10825816 Eh
Zero-point correction 0.215315 Eh
Thermal correction to Energy 0.230143 Eh
Thermal correction to Enthalpy 0.231087 Eh
Thermal correction to Gibbs Free Energy 0.171375 Eh
Sum of electronic and zero-point Energies -1420.892943 Eh
Sum of electronic and thermal Energies -1420.878115 Eh
Sum of electronic and thermal Enthalpies -1420.877171 Eh
Sum of electronic and thermal Free Energies -1420.936883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5993 -3.2824 3.1177 5.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0900 -96.1669 -93.9468 3.8528 -4.1394 3.7659

Report data Creative Commons License
This HTML file Creative Commons License