GENERAL INFO

Title: 000181232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 4 N 1 O 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: -1259.70718150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8284 -6.4549 -1.1599 6.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7038 -120.8972 -140.7218 17.7660 15.4814 9.4139

JOB |

Energies

Energy Value Units
SCF Done: -1259.70719468 Eh
Zero-point correction 0.272047 Eh
Thermal correction to Energy 0.291919 Eh
Thermal correction to Enthalpy 0.292863 Eh
Thermal correction to Gibbs Free Energy 0.222164 Eh
Sum of electronic and zero-point Energies -1259.435148 Eh
Sum of electronic and thermal Energies -1259.415276 Eh
Sum of electronic and thermal Enthalpies -1259.414332 Eh
Sum of electronic and thermal Free Energies -1259.485031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 6.3940 -1.8795 6.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7448 -116.4851 -144.2198 -18.5557 -4.5385 -0.7997

Report data Creative Commons License
This HTML file Creative Commons License