GENERAL INFO

Title: 000069562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 1 O 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: -887.339728829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5224 -6.1114 -1.0516 7.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3483 -76.5376 -85.1129 9.1943 0.5649 2.1726

JOB |

Energies

Energy Value Units
SCF Done: -887.339755912 Eh
Zero-point correction 0.134709 Eh
Thermal correction to Energy 0.148268 Eh
Thermal correction to Enthalpy 0.149213 Eh
Thermal correction to Gibbs Free Energy 0.093638 Eh
Sum of electronic and zero-point Energies -887.205047 Eh
Sum of electronic and thermal Energies -887.191488 Eh
Sum of electronic and thermal Enthalpies -887.190543 Eh
Sum of electronic and thermal Free Energies -887.246118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3703 6.2853 -0.0021 7.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4857 -73.8119 -85.5240 -8.3670 -0.0324 0.0010

Report data Creative Commons License
This HTML file Creative Commons License