GENERAL INFO

Title: 000085818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 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: -1348.07293757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9098 0.5492 1.3686 3.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0511 -92.4549 -91.3370 1.7978 2.7713 -0.1152

JOB |

Energies

Energy Value Units
SCF Done: -1348.07284567 Eh
Zero-point correction 0.242374 Eh
Thermal correction to Energy 0.255181 Eh
Thermal correction to Enthalpy 0.256126 Eh
Thermal correction to Gibbs Free Energy 0.203873 Eh
Sum of electronic and zero-point Energies -1347.830471 Eh
Sum of electronic and thermal Energies -1347.817664 Eh
Sum of electronic and thermal Enthalpies -1347.816720 Eh
Sum of electronic and thermal Free Energies -1347.868973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9851 0.2681 1.2870 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9831 -92.2623 -91.0118 1.0270 1.8493 0.0463

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