GENERAL INFO

Title: 000119334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 3 N 1 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: -1233.49203474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7285 4.3060 -0.4012 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3200 -126.7554 -141.3310 18.4086 -1.7032 8.7220

JOB |

Energies

Energy Value Units
SCF Done: -1233.49199835 Eh
Zero-point correction 0.252010 Eh
Thermal correction to Energy 0.273190 Eh
Thermal correction to Enthalpy 0.274134 Eh
Thermal correction to Gibbs Free Energy 0.199427 Eh
Sum of electronic and zero-point Energies -1233.239989 Eh
Sum of electronic and thermal Energies -1233.218809 Eh
Sum of electronic and thermal Enthalpies -1233.217864 Eh
Sum of electronic and thermal Free Energies -1233.292571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8204 4.2646 -0.0861 5.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5888 -127.6003 -139.5971 -17.5937 -0.3501 -8.9438

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