GENERAL INFO

Title: 000170260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 3 N 5 O 3
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: -1950.90280942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6589 1.7675 -2.0120 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4673 -174.6739 -182.7745 -8.4019 -16.6238 4.1811

JOB |

Energies

Energy Value Units
SCF Done: -1950.90276569 Eh
Zero-point correction 0.291975 Eh
Thermal correction to Energy 0.319223 Eh
Thermal correction to Enthalpy 0.320167 Eh
Thermal correction to Gibbs Free Energy 0.230216 Eh
Sum of electronic and zero-point Energies -1950.610790 Eh
Sum of electronic and thermal Energies -1950.583543 Eh
Sum of electronic and thermal Enthalpies -1950.582599 Eh
Sum of electronic and thermal Free Energies -1950.672549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0826 -1.3753 1.6896 3.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5333 -178.7834 -180.2826 11.8966 16.7194 2.7898

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