GENERAL INFO

Title: 000076493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 Cl 1 O 3 P 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: -1381.00336875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7687 4.4637 2.7913 5.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7870 -112.5029 -102.9159 -2.3056 0.0361 -8.3288

JOB |

Energies

Energy Value Units
SCF Done: -1381.00337351 Eh
Zero-point correction 0.282930 Eh
Thermal correction to Energy 0.301702 Eh
Thermal correction to Enthalpy 0.302646 Eh
Thermal correction to Gibbs Free Energy 0.232933 Eh
Sum of electronic and zero-point Energies -1380.720444 Eh
Sum of electronic and thermal Energies -1380.701672 Eh
Sum of electronic and thermal Enthalpies -1380.700728 Eh
Sum of electronic and thermal Free Energies -1380.770441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4666 3.3733 -3.8437 5.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6396 -103.6693 -109.2509 3.7156 -2.0852 8.4506

Report data Creative Commons License
This HTML file Creative Commons License