GENERAL INFO

Title: 000156536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1428.69368192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9649 0.7790 -1.8245 7.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6503 -109.8909 -124.2884 -2.4200 3.7385 -1.9741

JOB |

Energies

Energy Value Units
SCF Done: -1428.69374108 Eh
Zero-point correction 0.233209 Eh
Thermal correction to Energy 0.251938 Eh
Thermal correction to Enthalpy 0.252882 Eh
Thermal correction to Gibbs Free Energy 0.184595 Eh
Sum of electronic and zero-point Energies -1428.460532 Eh
Sum of electronic and thermal Energies -1428.441803 Eh
Sum of electronic and thermal Enthalpies -1428.440859 Eh
Sum of electronic and thermal Free Energies -1428.509146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9676 -1.1088 1.6367 7.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1443 -109.2579 -124.4435 4.0929 -3.4394 0.2851

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