GENERAL INFO

Title: 000113441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 Cl 1
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: -853.088993431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4400 -0.2173 -2.5649 2.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6118 -78.0806 -81.6594 0.6705 7.9384 -0.1181

JOB |

Energies

Energy Value Units
SCF Done: -853.089007612 Eh
Zero-point correction 0.287251 Eh
Thermal correction to Energy 0.302367 Eh
Thermal correction to Enthalpy 0.303312 Eh
Thermal correction to Gibbs Free Energy 0.244160 Eh
Sum of electronic and zero-point Energies -852.801757 Eh
Sum of electronic and thermal Energies -852.786640 Eh
Sum of electronic and thermal Enthalpies -852.785696 Eh
Sum of electronic and thermal Free Energies -852.844848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6113 1.0337 -2.3187 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3662 -78.0897 -79.9337 2.8881 -6.6395 0.4169

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