GENERAL INFO

Title: 000185931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 F 1 N 1 O 2
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: -1304.07935770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2240 -0.9938 0.8078 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6721 -124.4992 -115.1002 -1.2693 0.5830 -6.9882

JOB |

Energies

Energy Value Units
SCF Done: -1304.07936088 Eh
Zero-point correction 0.218928 Eh
Thermal correction to Energy 0.235198 Eh
Thermal correction to Enthalpy 0.236142 Eh
Thermal correction to Gibbs Free Energy 0.174058 Eh
Sum of electronic and zero-point Energies -1303.860433 Eh
Sum of electronic and thermal Energies -1303.844163 Eh
Sum of electronic and thermal Enthalpies -1303.843219 Eh
Sum of electronic and thermal Free Energies -1303.905303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2170 1.0183 -0.8140 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0650 -124.6787 -114.9297 0.8242 -0.3116 -6.9052

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