GENERAL INFO

Title: 000131856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 F 1 N 1 O 1
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: -1193.12637409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9068 3.8049 1.4864 4.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7768 -95.3446 -110.1336 1.7359 5.0047 2.0785

JOB |

Energies

Energy Value Units
SCF Done: -1193.12639901 Eh
Zero-point correction 0.248289 Eh
Thermal correction to Energy 0.266317 Eh
Thermal correction to Enthalpy 0.267261 Eh
Thermal correction to Gibbs Free Energy 0.199536 Eh
Sum of electronic and zero-point Energies -1192.878110 Eh
Sum of electronic and thermal Energies -1192.860082 Eh
Sum of electronic and thermal Enthalpies -1192.859138 Eh
Sum of electronic and thermal Free Energies -1192.926863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1776 -3.8332 0.9404 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7728 -94.6891 -110.6992 3.8775 -4.9486 -0.0187

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