GENERAL INFO

Title: 000187188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 3 N 2 O 4
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: -1441.23755340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6447 -2.5117 0.9310 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7337 -145.8988 -161.1076 20.0133 -0.7430 5.9284

JOB |

Energies

Energy Value Units
SCF Done: -1441.23759110 Eh
Zero-point correction 0.306358 Eh
Thermal correction to Energy 0.331810 Eh
Thermal correction to Enthalpy 0.332754 Eh
Thermal correction to Gibbs Free Energy 0.246197 Eh
Sum of electronic and zero-point Energies -1440.931233 Eh
Sum of electronic and thermal Energies -1440.905781 Eh
Sum of electronic and thermal Enthalpies -1440.904837 Eh
Sum of electronic and thermal Free Energies -1440.991394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7171 2.1652 1.3462 5.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6456 -142.9548 -165.1948 15.2502 11.6718 -0.0809

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