GENERAL INFO

Title: 000091764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 F 6 N 1 O 5
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: -2030.88757446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 -1.6445 2.2431 3.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2017 -204.9808 -211.7018 26.1683 -12.3700 -0.4600

JOB |

Energies

Energy Value Units
SCF Done: -2030.88746721 Eh
Zero-point correction 0.416525 Eh
Thermal correction to Energy 0.453585 Eh
Thermal correction to Enthalpy 0.454530 Eh
Thermal correction to Gibbs Free Energy 0.338035 Eh
Sum of electronic and zero-point Energies -2030.470942 Eh
Sum of electronic and thermal Energies -2030.433882 Eh
Sum of electronic and thermal Enthalpies -2030.432938 Eh
Sum of electronic and thermal Free Energies -2030.549433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7948 -1.5232 -2.7790 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2146 -198.6450 -209.2391 -10.9423 -11.9440 6.3283

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