GENERAL INFO

Title: 000185285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 F 5 N 3 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: -1812.37659927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8105 6.4831 -0.6181 9.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0355 -214.4675 -191.8161 17.6519 0.9092 -6.4096

JOB |

Energies

Energy Value Units
SCF Done: -1812.37663556 Eh
Zero-point correction 0.378385 Eh
Thermal correction to Energy 0.409137 Eh
Thermal correction to Enthalpy 0.410081 Eh
Thermal correction to Gibbs Free Energy 0.307867 Eh
Sum of electronic and zero-point Energies -1811.998251 Eh
Sum of electronic and thermal Energies -1811.967499 Eh
Sum of electronic and thermal Enthalpies -1811.966554 Eh
Sum of electronic and thermal Free Energies -1812.068768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4870 6.8277 -0.3040 9.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3579 -210.5041 -192.9878 16.9846 4.0036 -7.8451

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