GENERAL INFO

Title: 000284947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12F3NO3
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: -1271.59451380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6432 2.6737 -0.6355 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2452 -135.6764 -146.9158 8.6825 -3.0544 -2.4413

JOB |

Energies

Energy Value Units
SCF Done: -1271.59447442 Eh
Zero-point correction 0.260220 Eh
Thermal correction to Energy 0.281580 Eh
Thermal correction to Enthalpy 0.282524 Eh
Thermal correction to Gibbs Free Energy 0.207873 Eh
Sum of electronic and zero-point Energies -1271.334254 Eh
Sum of electronic and thermal Energies -1271.312894 Eh
Sum of electronic and thermal Enthalpies -1271.311950 Eh
Sum of electronic and thermal Free Energies -1271.386602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6091 2.7674 -0.0378 3.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1145 -135.2368 -147.4268 8.9346 0.1355 0.1784

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