GENERAL INFO

Title: 000209116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 3 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: -2255.91609435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2748 -0.6672 3.5969 4.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5724 -103.8724 -118.8029 -0.0278 5.7460 1.1485

JOB |

Energies

Energy Value Units
SCF Done: -2255.91617871 Eh
Zero-point correction 0.159625 Eh
Thermal correction to Energy 0.178291 Eh
Thermal correction to Enthalpy 0.179235 Eh
Thermal correction to Gibbs Free Energy 0.109625 Eh
Sum of electronic and zero-point Energies -2255.756554 Eh
Sum of electronic and thermal Energies -2255.737888 Eh
Sum of electronic and thermal Enthalpies -2255.736944 Eh
Sum of electronic and thermal Free Energies -2255.806554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2647 0.7336 4.0519 4.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4690 -104.3219 -118.0143 0.9357 -9.3970 1.4272

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