GENERAL INFO

Title: 000067911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 1 F 5 O 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: -1148.04951890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 0.6303 -0.2047 0.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8472 -63.4365 -63.0435 1.2570 -1.7261 1.0941

JOB |

Energies

Energy Value Units
SCF Done: -1148.04947325 Eh
Zero-point correction 0.032777 Eh
Thermal correction to Energy 0.042612 Eh
Thermal correction to Enthalpy 0.043556 Eh
Thermal correction to Gibbs Free Energy -0.004407 Eh
Sum of electronic and zero-point Energies -1148.016696 Eh
Sum of electronic and thermal Energies -1148.006861 Eh
Sum of electronic and thermal Enthalpies -1148.005917 Eh
Sum of electronic and thermal Free Energies -1148.053880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 -0.5515 0.2153 0.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4476 -63.9862 -63.1813 -0.7897 1.4106 1.5192

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