GENERAL INFO

Title: 000069883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 3 N 1
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: -702.437677850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0715 4.1897 -0.9171 4.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1307 -73.0441 -78.0742 5.0906 -1.4682 1.6382

JOB |

Energies

Energy Value Units
SCF Done: -702.437688845 Eh
Zero-point correction 0.174255 Eh
Thermal correction to Energy 0.186972 Eh
Thermal correction to Enthalpy 0.187916 Eh
Thermal correction to Gibbs Free Energy 0.134658 Eh
Sum of electronic and zero-point Energies -702.263434 Eh
Sum of electronic and thermal Energies -702.250717 Eh
Sum of electronic and thermal Enthalpies -702.249773 Eh
Sum of electronic and thermal Free Energies -702.303030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5512 4.3106 -0.8103 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7931 -74.6726 -77.9821 0.7384 -0.5789 2.0468

Report data Creative Commons License
This HTML file Creative Commons License