GENERAL INFO

Title: 000132837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 F 6 N 2 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: -1781.40594928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -3.2040 2.3045 4.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0516 -209.0264 -188.3433 -10.8289 -4.4684 3.0481

JOB |

Energies

Energy Value Units
SCF Done: -1781.40592094 Eh
Zero-point correction 0.364737 Eh
Thermal correction to Energy 0.394423 Eh
Thermal correction to Enthalpy 0.395367 Eh
Thermal correction to Gibbs Free Energy 0.299481 Eh
Sum of electronic and zero-point Energies -1781.041184 Eh
Sum of electronic and thermal Energies -1781.011498 Eh
Sum of electronic and thermal Enthalpies -1781.010554 Eh
Sum of electronic and thermal Free Energies -1781.106440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8755 3.1948 2.2694 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3915 -209.2451 -188.2591 -11.0655 4.0013 -3.0466

Report data Creative Commons License
This HTML file Creative Commons License