GENERAL INFO

Title: 000233732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16Cl2
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: -1348.06336226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9666 -2.7230 0.8002 3.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3518 -92.6508 -93.3630 3.8045 -1.9936 1.5696

JOB |

Energies

Energy Value Units
SCF Done: -1348.06337961 Eh
Zero-point correction 0.240174 Eh
Thermal correction to Energy 0.254494 Eh
Thermal correction to Enthalpy 0.255438 Eh
Thermal correction to Gibbs Free Energy 0.198708 Eh
Sum of electronic and zero-point Energies -1347.823205 Eh
Sum of electronic and thermal Energies -1347.808886 Eh
Sum of electronic and thermal Enthalpies -1347.807942 Eh
Sum of electronic and thermal Free Energies -1347.864672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2158 2.6203 -0.3846 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0618 -91.6888 -92.8202 -1.9398 1.1758 1.1938

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