GENERAL INFO

Title: 000260331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFN
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: -1114.54699712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3656 2.8205 -0.0026 6.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4213 -89.1609 -103.8350 -7.6549 0.0154 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1114.54697751 Eh
Zero-point correction 0.183253 Eh
Thermal correction to Energy 0.196239 Eh
Thermal correction to Enthalpy 0.197184 Eh
Thermal correction to Gibbs Free Energy 0.143977 Eh
Sum of electronic and zero-point Energies -1114.363724 Eh
Sum of electronic and thermal Energies -1114.350738 Eh
Sum of electronic and thermal Enthalpies -1114.349794 Eh
Sum of electronic and thermal Free Energies -1114.403001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2220 -3.0778 -0.0026 6.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3446 -87.0641 -103.8345 -8.5973 -0.0154 0.0031

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