GENERAL INFO

Title: 000009833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 2 N 1 O 1
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: -637.975466461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 -5.3380 -0.0161 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0925 -59.9779 -69.7285 11.3806 0.0792 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -637.975454710 Eh
Zero-point correction 0.136155 Eh
Thermal correction to Energy 0.146094 Eh
Thermal correction to Enthalpy 0.147038 Eh
Thermal correction to Gibbs Free Energy 0.099678 Eh
Sum of electronic and zero-point Energies -637.839299 Eh
Sum of electronic and thermal Energies -637.829361 Eh
Sum of electronic and thermal Enthalpies -637.828417 Eh
Sum of electronic and thermal Free Energies -637.875777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 5.3402 0.0164 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7290 -60.3585 -69.7282 -11.2559 -0.0738 -0.0032

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