GENERAL INFO

Title: 000118670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92994
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: -650.825618464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0673 4.9964 0.3942 5.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5135 -64.0892 -76.7201 -15.9404 -1.7446 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -650.825614519 Eh
Zero-point correction 0.132597 Eh
Thermal correction to Energy 0.142819 Eh
Thermal correction to Enthalpy 0.143763 Eh
Thermal correction to Gibbs Free Energy 0.095694 Eh
Sum of electronic and zero-point Energies -650.693018 Eh
Sum of electronic and thermal Energies -650.682795 Eh
Sum of electronic and thermal Enthalpies -650.681851 Eh
Sum of electronic and thermal Free Energies -650.729920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 5.0118 0.0366 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5565 -63.9908 -76.6079 -16.0641 -0.1641 -0.0219

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