GENERAL INFO

Title: 000278836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7ClF3N
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: -1350.92507956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6854 2.1002 -0.0194 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8880 -109.7341 -119.2739 -6.3372 0.3450 -0.4507

JOB |

Energies

Energy Value Units
SCF Done: -1350.92512690 Eh
Zero-point correction 0.172372 Eh
Thermal correction to Energy 0.186288 Eh
Thermal correction to Enthalpy 0.187233 Eh
Thermal correction to Gibbs Free Energy 0.131241 Eh
Sum of electronic and zero-point Energies -1350.752755 Eh
Sum of electronic and thermal Energies -1350.738839 Eh
Sum of electronic and thermal Enthalpies -1350.737894 Eh
Sum of electronic and thermal Free Energies -1350.793885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5705 2.3399 0.0013 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8953 -111.1965 -119.2965 -6.3840 -0.0041 -0.0074

Report data Creative Commons License
This HTML file Creative Commons License