GENERAL INFO

Title: 000178552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 F 2 O 3
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: -961.531899071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8914 2.5672 -0.8583 3.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9067 -54.3633 -49.9239 7.0425 -0.2648 -0.7892

JOB |

Energies

Energy Value Units
SCF Done: -961.531954404 Eh
Zero-point correction 0.035894 Eh
Thermal correction to Energy 0.044563 Eh
Thermal correction to Enthalpy 0.045507 Eh
Thermal correction to Gibbs Free Energy 0.001085 Eh
Sum of electronic and zero-point Energies -961.496061 Eh
Sum of electronic and thermal Energies -961.487391 Eh
Sum of electronic and thermal Enthalpies -961.486447 Eh
Sum of electronic and thermal Free Energies -961.530870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6843 -2.4826 1.3799 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9313 -50.9884 -52.8132 5.6192 -5.9180 1.4807

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