GENERAL INFO

Title: 000075344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 F 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -636.998678806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6930 -1.7210 0.0000 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3801 -28.7819 -30.7931 -1.4318 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -636.998640170 Eh
Zero-point correction 0.033933 Eh
Thermal correction to Energy 0.038090 Eh
Thermal correction to Enthalpy 0.039035 Eh
Thermal correction to Gibbs Free Energy 0.006634 Eh
Sum of electronic and zero-point Energies -636.964708 Eh
Sum of electronic and thermal Energies -636.960550 Eh
Sum of electronic and thermal Enthalpies -636.959606 Eh
Sum of electronic and thermal Free Energies -636.992006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 0.9573 0.0000 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2991 -27.2435 -30.7932 -1.8531 0.0000 0.0000

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