GENERAL INFO

Title: 000186856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Cl 1 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: -1041.43927796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2368 -0.1062 -1.6974 2.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3423 -92.5021 -98.4887 -4.4590 -0.1744 -5.1339

JOB |

Energies

Energy Value Units
SCF Done: -1041.43925821 Eh
Zero-point correction 0.301554 Eh
Thermal correction to Energy 0.319842 Eh
Thermal correction to Enthalpy 0.320786 Eh
Thermal correction to Gibbs Free Energy 0.251153 Eh
Sum of electronic and zero-point Energies -1041.137705 Eh
Sum of electronic and thermal Energies -1041.119416 Eh
Sum of electronic and thermal Enthalpies -1041.118472 Eh
Sum of electronic and thermal Free Energies -1041.188105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2150 -0.8623 1.4844 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2057 -97.5801 -92.8294 4.3771 1.4770 5.0665

Report data Creative Commons License
This HTML file Creative Commons License