GENERAL INFO

Title: 000018945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -666.737728977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9038 -0.4203 2.6711 5.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1339 -76.2877 -73.5389 4.5453 -7.6337 -7.0074

JOB |

Energies

Energy Value Units
SCF Done: -666.737721613 Eh
Zero-point correction 0.117774 Eh
Thermal correction to Energy 0.128880 Eh
Thermal correction to Enthalpy 0.129824 Eh
Thermal correction to Gibbs Free Energy 0.079130 Eh
Sum of electronic and zero-point Energies -666.619948 Eh
Sum of electronic and thermal Energies -666.608842 Eh
Sum of electronic and thermal Enthalpies -666.607898 Eh
Sum of electronic and thermal Free Energies -666.658592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9486 -0.2954 -2.6045 5.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0441 -74.0163 -75.1273 -3.8113 -6.6542 7.8328

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