GENERAL INFO

Title: 000076633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1223.99921286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3076 3.5979 3.4331 5.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2746 -77.0439 -78.9464 -2.4899 -0.7400 -5.8751

JOB |

Energies

Energy Value Units
SCF Done: -1223.99922448 Eh
Zero-point correction 0.171085 Eh
Thermal correction to Energy 0.184260 Eh
Thermal correction to Enthalpy 0.185205 Eh
Thermal correction to Gibbs Free Energy 0.129859 Eh
Sum of electronic and zero-point Energies -1223.828140 Eh
Sum of electronic and thermal Energies -1223.814964 Eh
Sum of electronic and thermal Enthalpies -1223.814020 Eh
Sum of electronic and thermal Free Energies -1223.869366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0266 1.8890 -4.3323 5.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0716 -70.8767 -83.5816 2.0059 -1.6650 2.9511

Report data Creative Commons License
This HTML file Creative Commons License