GENERAL INFO

Title: 000033162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 F 3 N 4
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: -2015.37716022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0840 -7.0031 -0.7423 8.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5089 -114.0121 -152.2443 -27.7479 -3.1904 8.5869

JOB |

Energies

Energy Value Units
SCF Done: -2015.37717872 Eh
Zero-point correction 0.237369 Eh
Thermal correction to Energy 0.259185 Eh
Thermal correction to Enthalpy 0.260129 Eh
Thermal correction to Gibbs Free Energy 0.184090 Eh
Sum of electronic and zero-point Energies -2015.139810 Eh
Sum of electronic and thermal Energies -2015.117994 Eh
Sum of electronic and thermal Enthalpies -2015.117050 Eh
Sum of electronic and thermal Free Energies -2015.193089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6791 7.6421 -0.8342 8.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0494 -102.6077 -154.0070 10.6353 0.3551 -0.4564

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