GENERAL INFO

Title: 000137183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 1 F 4 N 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: -1103.92684324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 1.2994 -0.0004 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3827 -75.4308 -63.6083 1.2962 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1103.92684391 Eh
Zero-point correction 0.044112 Eh
Thermal correction to Energy 0.053286 Eh
Thermal correction to Enthalpy 0.054230 Eh
Thermal correction to Gibbs Free Energy 0.008946 Eh
Sum of electronic and zero-point Energies -1103.882732 Eh
Sum of electronic and thermal Energies -1103.873558 Eh
Sum of electronic and thermal Enthalpies -1103.872614 Eh
Sum of electronic and thermal Free Energies -1103.917898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9244 -1.1624 0.0004 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5904 -75.9322 -63.6088 -0.1627 -0.0005 0.0001

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