GENERAL INFO

Title: 000184056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1302.84495954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2900 -2.4438 1.5560 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2940 -112.2240 -117.8817 11.1670 -2.5210 2.2423

JOB |

Energies

Energy Value Units
SCF Done: -1302.84497719 Eh
Zero-point correction 0.196188 Eh
Thermal correction to Energy 0.211652 Eh
Thermal correction to Enthalpy 0.212596 Eh
Thermal correction to Gibbs Free Energy 0.151471 Eh
Sum of electronic and zero-point Energies -1302.648790 Eh
Sum of electronic and thermal Energies -1302.633325 Eh
Sum of electronic and thermal Enthalpies -1302.632381 Eh
Sum of electronic and thermal Free Energies -1302.693506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 -0.8621 -2.7794 2.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8363 -112.6394 -119.3521 -5.4292 -5.3075 2.1073

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