GENERAL INFO

Title: 000009596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -663.187535241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2583 0.4509 -0.0420 1.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1353 -61.7634 -74.4228 1.4635 -0.0971 0.0260

JOB |

Energies

Energy Value Units
SCF Done: -663.187534985 Eh
Zero-point correction 0.145919 Eh
Thermal correction to Energy 0.156292 Eh
Thermal correction to Enthalpy 0.157236 Eh
Thermal correction to Gibbs Free Energy 0.108983 Eh
Sum of electronic and zero-point Energies -663.041616 Eh
Sum of electronic and thermal Energies -663.031243 Eh
Sum of electronic and thermal Enthalpies -663.030299 Eh
Sum of electronic and thermal Free Energies -663.078552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2591 0.4487 -0.0424 1.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6002 -61.7573 -74.4228 1.3408 -0.0895 0.0167

Report data Creative Commons License
This HTML file Creative Commons License