GENERAL INFO

Title: 000276511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl3F6N5
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: -2908.41665345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8414 6.3994 0.4621 7.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3603 -206.1294 -200.2569 -17.4844 1.5699 2.8068

JOB |

Energies

Energy Value Units
SCF Done: -2908.41659713 Eh
Zero-point correction 0.319344 Eh
Thermal correction to Energy 0.350741 Eh
Thermal correction to Enthalpy 0.351685 Eh
Thermal correction to Gibbs Free Energy 0.248340 Eh
Sum of electronic and zero-point Energies -2908.097253 Eh
Sum of electronic and thermal Energies -2908.065856 Eh
Sum of electronic and thermal Enthalpies -2908.064912 Eh
Sum of electronic and thermal Free Energies -2908.168257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6058 -7.3023 -0.1348 7.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3401 -187.7996 -200.1974 1.6156 -2.6117 0.7894

Report data Creative Commons License
This HTML file Creative Commons License