GENERAL INFO

Title: 000182258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 F 6 N 1 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: -1263.21544926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3680 4.7294 -0.0347 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7329 -116.5338 -119.2523 -9.4144 0.4794 0.4988

JOB |

Energies

Energy Value Units
SCF Done: -1263.21546590 Eh
Zero-point correction 0.152066 Eh
Thermal correction to Energy 0.168093 Eh
Thermal correction to Enthalpy 0.169038 Eh
Thermal correction to Gibbs Free Energy 0.107772 Eh
Sum of electronic and zero-point Energies -1263.063400 Eh
Sum of electronic and thermal Energies -1263.047372 Eh
Sum of electronic and thermal Enthalpies -1263.046428 Eh
Sum of electronic and thermal Free Energies -1263.107694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 4.6669 -0.0127 4.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8028 -116.9643 -119.2272 -10.2395 0.0873 0.0394

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