GENERAL INFO

Title: 000265438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7FN2O2
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: -706.146958835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5315 -1.9976 2.3077 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5158 -89.3019 -77.4069 -0.3513 -2.9390 -5.2560

JOB |

Energies

Energy Value Units
SCF Done: -706.146945759 Eh
Zero-point correction 0.149866 Eh
Thermal correction to Energy 0.161208 Eh
Thermal correction to Enthalpy 0.162152 Eh
Thermal correction to Gibbs Free Energy 0.111003 Eh
Sum of electronic and zero-point Energies -705.997080 Eh
Sum of electronic and thermal Energies -705.985738 Eh
Sum of electronic and thermal Enthalpies -705.984794 Eh
Sum of electronic and thermal Free Energies -706.035942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5219 1.8026 2.4686 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2631 -90.2447 -76.7129 -0.1305 2.8716 3.9950

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