GENERAL INFO

Title: 000216467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23ClFN5O2
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: -1910.49737202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7428 4.5116 -0.2618 8.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1959 -183.9810 -200.8603 -14.2907 -0.4330 -14.2584

JOB |

Energies

Energy Value Units
SCF Done: -1910.49733795 Eh
Zero-point correction 0.425940 Eh
Thermal correction to Energy 0.457362 Eh
Thermal correction to Enthalpy 0.458306 Eh
Thermal correction to Gibbs Free Energy 0.360382 Eh
Sum of electronic and zero-point Energies -1910.071398 Eh
Sum of electronic and thermal Energies -1910.039976 Eh
Sum of electronic and thermal Enthalpies -1910.039032 Eh
Sum of electronic and thermal Free Energies -1910.136956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5914 7.0028 -0.2567 8.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0803 -177.5938 -200.2490 2.6068 -4.8395 12.4285

Report data Creative Commons License
This HTML file Creative Commons License