GENERAL INFO

Title: 000292608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181002
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: -1114.50351283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -0.9027 0.6879 1.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3237 -96.2914 -96.6405 9.8249 4.3154 5.6667

JOB |

Energies

Energy Value Units
SCF Done: -1114.50351662 Eh
Zero-point correction 0.180915 Eh
Thermal correction to Energy 0.194315 Eh
Thermal correction to Enthalpy 0.195259 Eh
Thermal correction to Gibbs Free Energy 0.138842 Eh
Sum of electronic and zero-point Energies -1114.322602 Eh
Sum of electronic and thermal Energies -1114.309202 Eh
Sum of electronic and thermal Enthalpies -1114.308258 Eh
Sum of electronic and thermal Free Energies -1114.364675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 0.4626 1.0364 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6566 -90.0609 -101.4969 9.2464 0.9656 -2.8821

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