GENERAL INFO

Title: 000176743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 3 N 3 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: -1574.81812390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7603 -3.0909 -2.7365 4.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0946 -138.2541 -130.8036 7.3198 10.3374 4.3362

JOB |

Energies

Energy Value Units
SCF Done: -1574.81817756 Eh
Zero-point correction 0.225143 Eh
Thermal correction to Energy 0.246461 Eh
Thermal correction to Enthalpy 0.247405 Eh
Thermal correction to Gibbs Free Energy 0.172723 Eh
Sum of electronic and zero-point Energies -1574.593034 Eh
Sum of electronic and thermal Energies -1574.571717 Eh
Sum of electronic and thermal Enthalpies -1574.570773 Eh
Sum of electronic and thermal Free Energies -1574.645455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 -3.5849 2.1003 4.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0925 -136.2315 -132.8871 -10.1368 8.9931 -5.3196

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