GENERAL INFO

Title: 000018918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 N 2 O 3
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: -743.117483626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -1.3858 -0.0203 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8104 -72.3765 -79.5865 21.0571 0.0938 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -743.117485807 Eh
Zero-point correction 0.145848 Eh
Thermal correction to Energy 0.157520 Eh
Thermal correction to Enthalpy 0.158464 Eh
Thermal correction to Gibbs Free Energy 0.106437 Eh
Sum of electronic and zero-point Energies -742.971638 Eh
Sum of electronic and thermal Energies -742.959966 Eh
Sum of electronic and thermal Enthalpies -742.959021 Eh
Sum of electronic and thermal Free Energies -743.011048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3183 -1.3647 0.0203 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3948 -73.2053 -79.5865 -21.5725 0.0925 -0.0125

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