GENERAL INFO

Title: 000172997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 Cl 1 F 1 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: -1914.14843430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 3.2363 3.7107 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0325 -204.0106 -211.7970 -10.9125 8.3703 -5.1740

JOB |

Energies

Energy Value Units
SCF Done: -1914.14839276 Eh
Zero-point correction 0.416036 Eh
Thermal correction to Energy 0.445158 Eh
Thermal correction to Enthalpy 0.446102 Eh
Thermal correction to Gibbs Free Energy 0.352258 Eh
Sum of electronic and zero-point Energies -1913.732357 Eh
Sum of electronic and thermal Energies -1913.703235 Eh
Sum of electronic and thermal Enthalpies -1913.702291 Eh
Sum of electronic and thermal Free Energies -1913.796135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4387 1.5254 -4.6713 4.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9834 -202.9981 -213.3240 11.2516 4.1023 1.2341

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