GENERAL INFO

Title: 000167655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -857.028193501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2325 -2.8244 0.8443 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9997 -92.3263 -104.2151 -8.0689 -1.2837 1.9259

JOB |

Energies

Energy Value Units
SCF Done: -857.028173047 Eh
Zero-point correction 0.241644 Eh
Thermal correction to Energy 0.257228 Eh
Thermal correction to Enthalpy 0.258172 Eh
Thermal correction to Gibbs Free Energy 0.197044 Eh
Sum of electronic and zero-point Energies -856.786529 Eh
Sum of electronic and thermal Energies -856.770945 Eh
Sum of electronic and thermal Enthalpies -856.770001 Eh
Sum of electronic and thermal Free Energies -856.831129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2593 2.7366 -0.9852 5.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3485 -91.5345 -104.3975 7.7190 0.8193 1.4301

Report data Creative Commons License
This HTML file Creative Commons License