GENERAL INFO

Title: 000003899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 3 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: -1020.97035126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6400 -1.1527 -0.0341 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8944 -98.9600 -111.8074 11.1318 -0.0766 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -1020.97035038 Eh
Zero-point correction 0.191998 Eh
Thermal correction to Energy 0.207409 Eh
Thermal correction to Enthalpy 0.208353 Eh
Thermal correction to Gibbs Free Energy 0.146954 Eh
Sum of electronic and zero-point Energies -1020.778353 Eh
Sum of electronic and thermal Energies -1020.762942 Eh
Sum of electronic and thermal Enthalpies -1020.761997 Eh
Sum of electronic and thermal Free Energies -1020.823396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6303 -1.1748 0.0308 2.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0852 -99.0884 -111.8080 -11.3243 -0.1055 -0.0303

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