GENERAL INFO

Title: 000001820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 1 N 1 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: -650.850526782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1854 3.5085 -0.0001 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9117 -65.3922 -76.6928 -5.9949 0.0052 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -650.850520939 Eh
Zero-point correction 0.132994 Eh
Thermal correction to Energy 0.143160 Eh
Thermal correction to Enthalpy 0.144104 Eh
Thermal correction to Gibbs Free Energy 0.096948 Eh
Sum of electronic and zero-point Energies -650.717527 Eh
Sum of electronic and thermal Energies -650.707361 Eh
Sum of electronic and thermal Enthalpies -650.706417 Eh
Sum of electronic and thermal Free Energies -650.753573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2499 3.4861 0.0001 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7851 -65.7061 -76.6930 6.1042 0.0053 0.0019

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