GENERAL INFO

Title: 000158649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 F 1 N 1 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: -1038.63260837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3171 -4.9751 1.1594 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6801 -76.8738 -85.2645 0.7574 -0.7907 -2.8145

JOB |

Energies

Energy Value Units
SCF Done: -1038.63261375 Eh
Zero-point correction 0.183802 Eh
Thermal correction to Energy 0.197574 Eh
Thermal correction to Enthalpy 0.198518 Eh
Thermal correction to Gibbs Free Energy 0.143480 Eh
Sum of electronic and zero-point Energies -1038.448812 Eh
Sum of electronic and thermal Energies -1038.435040 Eh
Sum of electronic and thermal Enthalpies -1038.434096 Eh
Sum of electronic and thermal Free Energies -1038.489134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1592 -5.1421 -0.2127 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9255 -73.8217 -85.9839 -0.6798 0.2206 1.3547

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