GENERAL INFO

Title: 000074238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 4 N 1 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: -986.491646064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1072 2.6969 -1.4680 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5123 -86.2575 -89.6888 -12.8109 -6.1347 3.9172

JOB |

Energies

Energy Value Units
SCF Done: -986.491647578 Eh
Zero-point correction 0.126539 Eh
Thermal correction to Energy 0.140778 Eh
Thermal correction to Enthalpy 0.141722 Eh
Thermal correction to Gibbs Free Energy 0.082870 Eh
Sum of electronic and zero-point Energies -986.365109 Eh
Sum of electronic and thermal Energies -986.350870 Eh
Sum of electronic and thermal Enthalpies -986.349926 Eh
Sum of electronic and thermal Free Energies -986.408777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0774 2.7305 -1.4272 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4697 -86.4969 -89.6280 -13.6221 -6.2544 3.6962

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