GENERAL INFO

Title: 000198636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 1 F 3 N 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: -1267.58704312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 2.7620 0.0109 2.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3928 -93.3287 -98.0635 11.6397 0.0319 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1267.58702564 Eh
Zero-point correction 0.107688 Eh
Thermal correction to Energy 0.120040 Eh
Thermal correction to Enthalpy 0.120985 Eh
Thermal correction to Gibbs Free Energy 0.068096 Eh
Sum of electronic and zero-point Energies -1267.479338 Eh
Sum of electronic and thermal Energies -1267.466985 Eh
Sum of electronic and thermal Enthalpies -1267.466041 Eh
Sum of electronic and thermal Free Energies -1267.518930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 -2.6951 -0.0060 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1027 -94.4631 -98.0637 -14.5312 -0.0177 0.0065

Report data Creative Commons License
This HTML file Creative Commons License