GENERAL INFO

Title: 000197681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1025.81121084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 -1.2443 -2.1321 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2879 -106.1161 -94.4353 8.1494 -8.0410 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1025.81118557 Eh
Zero-point correction 0.154482 Eh
Thermal correction to Energy 0.171336 Eh
Thermal correction to Enthalpy 0.172280 Eh
Thermal correction to Gibbs Free Energy 0.108087 Eh
Sum of electronic and zero-point Energies -1025.656704 Eh
Sum of electronic and thermal Energies -1025.639849 Eh
Sum of electronic and thermal Enthalpies -1025.638905 Eh
Sum of electronic and thermal Free Energies -1025.703099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 1.2216 2.1615 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8441 -105.4390 -94.9342 -8.7831 7.4428 0.4408

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