GENERAL INFO

Title: 000067128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 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: -828.259812231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2512 5.9909 0.0093 7.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0728 -68.9698 -81.5493 -3.5256 -0.0174 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -828.259811557 Eh
Zero-point correction 0.119976 Eh
Thermal correction to Energy 0.131359 Eh
Thermal correction to Enthalpy 0.132303 Eh
Thermal correction to Gibbs Free Energy 0.082371 Eh
Sum of electronic and zero-point Energies -828.139836 Eh
Sum of electronic and thermal Energies -828.128453 Eh
Sum of electronic and thermal Enthalpies -828.127509 Eh
Sum of electronic and thermal Free Energies -828.177440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2455 5.9950 -0.0034 7.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9589 -68.4830 -81.5493 3.0490 -0.0078 -0.0006

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