GENERAL INFO

Title: 000200624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 6 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: -1073.89418160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4131 2.0818 -0.5695 4.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6494 -96.2445 -98.7145 -10.7007 -1.6123 -0.9362

JOB |

Energies

Energy Value Units
SCF Done: -1073.89414376 Eh
Zero-point correction 0.131512 Eh
Thermal correction to Energy 0.146608 Eh
Thermal correction to Enthalpy 0.147552 Eh
Thermal correction to Gibbs Free Energy 0.086603 Eh
Sum of electronic and zero-point Energies -1073.762632 Eh
Sum of electronic and thermal Energies -1073.747536 Eh
Sum of electronic and thermal Enthalpies -1073.746591 Eh
Sum of electronic and thermal Free Energies -1073.807541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4409 2.0244 -0.5583 4.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9350 -95.9394 -98.4230 -11.5555 -0.5161 -0.6741

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