GENERAL INFO

Title: 000097574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1875.06114229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6136 -1.0756 0.1275 4.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9950 -98.7520 -117.6330 2.7278 3.6067 0.5481

JOB |

Energies

Energy Value Units
SCF Done: -1875.06113389 Eh
Zero-point correction 0.224735 Eh
Thermal correction to Energy 0.244014 Eh
Thermal correction to Enthalpy 0.244958 Eh
Thermal correction to Gibbs Free Energy 0.173857 Eh
Sum of electronic and zero-point Energies -1874.836399 Eh
Sum of electronic and thermal Energies -1874.817120 Eh
Sum of electronic and thermal Enthalpies -1874.816176 Eh
Sum of electronic and thermal Free Energies -1874.887277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5213 1.3561 0.4274 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6067 -98.9651 -117.2449 2.6319 -3.9257 -0.0116

Report data Creative Commons License
This HTML file Creative Commons License