GENERAL INFO

Title: 000088885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 N 2 O 2
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: -590.655889099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1944 1.1977 0.0052 7.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7466 -58.4490 -64.1754 4.5425 0.0239 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -590.655853408 Eh
Zero-point correction 0.108262 Eh
Thermal correction to Energy 0.116814 Eh
Thermal correction to Enthalpy 0.117758 Eh
Thermal correction to Gibbs Free Energy 0.074814 Eh
Sum of electronic and zero-point Energies -590.547591 Eh
Sum of electronic and thermal Energies -590.539039 Eh
Sum of electronic and thermal Enthalpies -590.538095 Eh
Sum of electronic and thermal Free Energies -590.581040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0908 1.7060 0.0052 7.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2159 -58.8990 -64.1744 4.1821 0.0230 -0.0005

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