GENERAL INFO

Title: 000183595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 F 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1322.45977156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7451 0.8831 -0.1989 4.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1782 -117.8784 -116.2672 -2.7005 -0.6711 -6.8831

JOB |

Energies

Energy Value Units
SCF Done: -1322.45985869 Eh
Zero-point correction 0.253067 Eh
Thermal correction to Energy 0.269837 Eh
Thermal correction to Enthalpy 0.270781 Eh
Thermal correction to Gibbs Free Energy 0.208256 Eh
Sum of electronic and zero-point Energies -1322.206792 Eh
Sum of electronic and thermal Energies -1322.190022 Eh
Sum of electronic and thermal Enthalpies -1322.189078 Eh
Sum of electronic and thermal Free Energies -1322.251602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7411 0.9061 0.1933 4.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7811 -113.6733 -120.4106 -2.6943 -1.5349 -5.9803

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