GENERAL INFO

Title: 000060770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 F 5 N 6 O 2
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: -1863.79765058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6873 -1.7900 1.1458 7.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3646 -199.7851 -186.8819 -20.3237 -0.1939 8.0567

JOB |

Energies

Energy Value Units
SCF Done: -1863.79762606 Eh
Zero-point correction 0.392824 Eh
Thermal correction to Energy 0.425432 Eh
Thermal correction to Enthalpy 0.426377 Eh
Thermal correction to Gibbs Free Energy 0.322111 Eh
Sum of electronic and zero-point Energies -1863.404802 Eh
Sum of electronic and thermal Energies -1863.372194 Eh
Sum of electronic and thermal Enthalpies -1863.371249 Eh
Sum of electronic and thermal Free Energies -1863.475515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7768 -0.4779 1.7601 7.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9810 -186.5457 -201.9660 -10.7948 20.0963 -0.7611

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