GENERAL INFO

Title: 000249405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F2NO3
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: -864.388542361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 -0.7596 -0.0004 0.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7805 -95.3767 -91.9559 3.3209 0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -864.388543147 Eh
Zero-point correction 0.154830 Eh
Thermal correction to Energy 0.169204 Eh
Thermal correction to Enthalpy 0.170148 Eh
Thermal correction to Gibbs Free Energy 0.111836 Eh
Sum of electronic and zero-point Energies -864.233713 Eh
Sum of electronic and thermal Energies -864.219340 Eh
Sum of electronic and thermal Enthalpies -864.218395 Eh
Sum of electronic and thermal Free Energies -864.276708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6267 0.7573 0.0002 0.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8730 -95.3722 -91.9559 -3.4018 0.0001 -0.0002

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