GENERAL INFO

Title: 000116446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 F 1 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: -2126.44394266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4321 -1.6301 4.1524 4.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7293 -133.7408 -141.4379 -4.0876 -3.0237 -7.3365

JOB |

Energies

Energy Value Units
SCF Done: -2126.44389030 Eh
Zero-point correction 0.240718 Eh
Thermal correction to Energy 0.263937 Eh
Thermal correction to Enthalpy 0.264881 Eh
Thermal correction to Gibbs Free Energy 0.181629 Eh
Sum of electronic and zero-point Energies -2126.203173 Eh
Sum of electronic and thermal Energies -2126.179953 Eh
Sum of electronic and thermal Enthalpies -2126.179009 Eh
Sum of electronic and thermal Free Energies -2126.262262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 -0.2224 4.5509 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6238 -137.8694 -136.3765 -6.2367 -2.5975 -7.6288

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