GENERAL INFO

Title: 000085588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 1 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: -498.359929911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0328 -1.6100 -0.0016 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5677 -52.9401 -57.6257 2.3338 -0.4743 -0.6724

JOB |

Energies

Energy Value Units
SCF Done: -498.359925754 Eh
Zero-point correction 0.093177 Eh
Thermal correction to Energy 0.101389 Eh
Thermal correction to Enthalpy 0.102333 Eh
Thermal correction to Gibbs Free Energy 0.059317 Eh
Sum of electronic and zero-point Energies -498.266748 Eh
Sum of electronic and thermal Energies -498.258536 Eh
Sum of electronic and thermal Enthalpies -498.257592 Eh
Sum of electronic and thermal Free Energies -498.300609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1853 -1.1570 0.0008 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2995 -52.3386 -57.7427 -1.3732 -0.0077 -0.0047

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