GENERAL INFO

Title: 000122715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 F 5 N 2 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: -1178.77058659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5401 0.0079 1.6964 3.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4365 -118.2562 -110.3759 -0.0400 -8.5015 0.0488

JOB |

Energies

Energy Value Units
SCF Done: -1178.77058607 Eh
Zero-point correction 0.124816 Eh
Thermal correction to Energy 0.140903 Eh
Thermal correction to Enthalpy 0.141847 Eh
Thermal correction to Gibbs Free Energy 0.079650 Eh
Sum of electronic and zero-point Energies -1178.645770 Eh
Sum of electronic and thermal Energies -1178.629683 Eh
Sum of electronic and thermal Enthalpies -1178.628739 Eh
Sum of electronic and thermal Free Energies -1178.690936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5429 0.0033 -1.6906 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4816 -118.2565 -110.3803 -0.0167 8.7340 -0.0029

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