GENERAL INFO

Title: 000092366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 1 N 1 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: -1574.27718030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3612 -0.7049 2.9178 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6465 -175.5271 -142.6610 2.2913 7.3490 -3.0487

JOB |

Energies

Energy Value Units
SCF Done: -1574.27714966 Eh
Zero-point correction 0.337210 Eh
Thermal correction to Energy 0.361941 Eh
Thermal correction to Enthalpy 0.362885 Eh
Thermal correction to Gibbs Free Energy 0.278812 Eh
Sum of electronic and zero-point Energies -1573.939940 Eh
Sum of electronic and thermal Energies -1573.915209 Eh
Sum of electronic and thermal Enthalpies -1573.914265 Eh
Sum of electronic and thermal Free Energies -1573.998337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4024 -1.5796 2.5464 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0787 -169.3698 -144.9549 5.6114 9.1604 -10.9974

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