GENERAL INFO

Title: 000201114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 O 4 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: -1949.99981234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5807 0.7053 -2.3897 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5960 -111.0922 -127.2370 -1.8732 -10.0265 -1.2104

JOB |

Energies

Energy Value Units
SCF Done: -1949.99966000 Eh
Zero-point correction 0.215909 Eh
Thermal correction to Energy 0.235094 Eh
Thermal correction to Enthalpy 0.236038 Eh
Thermal correction to Gibbs Free Energy 0.163746 Eh
Sum of electronic and zero-point Energies -1949.783751 Eh
Sum of electronic and thermal Energies -1949.764566 Eh
Sum of electronic and thermal Enthalpies -1949.763622 Eh
Sum of electronic and thermal Free Energies -1949.835914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 0.2169 2.7590 2.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1743 -115.4140 -123.3889 6.9640 -8.1610 5.9327

Report data Creative Commons License
This HTML file Creative Commons License