GENERAL INFO

Title: 000064139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 F 3 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: -1502.30144694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 -3.8231 1.8090 4.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0535 -146.6272 -130.5707 -8.6554 -0.3602 -4.3622

JOB |

Energies

Energy Value Units
SCF Done: -1502.30139222 Eh
Zero-point correction 0.199042 Eh
Thermal correction to Energy 0.218204 Eh
Thermal correction to Enthalpy 0.219149 Eh
Thermal correction to Gibbs Free Energy 0.149041 Eh
Sum of electronic and zero-point Energies -1502.102351 Eh
Sum of electronic and thermal Energies -1502.083188 Eh
Sum of electronic and thermal Enthalpies -1502.082244 Eh
Sum of electronic and thermal Free Energies -1502.152351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2291 3.7746 -1.4946 4.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9311 -140.9267 -131.2634 20.6763 1.5680 -5.2819

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