GENERAL INFO

Title: 000146746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 8 N 2
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: -1412.85906579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5777 -4.8852 -1.7596 5.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6246 -133.7608 -137.7265 -5.2064 3.7564 -1.3048

JOB |

Energies

Energy Value Units
SCF Done: -1412.85898952 Eh
Zero-point correction 0.303108 Eh
Thermal correction to Energy 0.327309 Eh
Thermal correction to Enthalpy 0.328253 Eh
Thermal correction to Gibbs Free Energy 0.249505 Eh
Sum of electronic and zero-point Energies -1412.555881 Eh
Sum of electronic and thermal Energies -1412.531681 Eh
Sum of electronic and thermal Enthalpies -1412.530737 Eh
Sum of electronic and thermal Free Energies -1412.609484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8235 -4.6827 2.1658 5.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8803 -134.4633 -138.1088 4.4095 2.9159 0.8260

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