GENERAL INFO

Title: 000216239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16ClF3N4O3
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: -2012.21206036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6553 -2.2598 -1.3188 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4495 -195.4663 -183.1870 -1.8383 8.3904 1.7001

JOB |

Energies

Energy Value Units
SCF Done: -2012.21200000 Eh
Zero-point correction 0.339633 Eh
Thermal correction to Energy 0.368914 Eh
Thermal correction to Enthalpy 0.369858 Eh
Thermal correction to Gibbs Free Energy 0.273405 Eh
Sum of electronic and zero-point Energies -2011.872367 Eh
Sum of electronic and thermal Energies -2011.843086 Eh
Sum of electronic and thermal Enthalpies -2011.842142 Eh
Sum of electronic and thermal Free Energies -2011.938595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5741 -0.8290 2.6600 6.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4079 -191.3577 -187.0610 7.2845 5.9653 5.9999

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