GENERAL INFO

Title: 000283348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F8N
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: -1275.48033294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1245 1.1285 0.9442 4.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2354 -118.3111 -109.6141 0.7014 -1.6730 -0.1995

JOB |

Energies

Energy Value Units
SCF Done: -1275.48023885 Eh
Zero-point correction 0.164472 Eh
Thermal correction to Energy 0.183203 Eh
Thermal correction to Enthalpy 0.184147 Eh
Thermal correction to Gibbs Free Energy 0.112534 Eh
Sum of electronic and zero-point Energies -1275.315767 Eh
Sum of electronic and thermal Energies -1275.297036 Eh
Sum of electronic and thermal Enthalpies -1275.296092 Eh
Sum of electronic and thermal Free Energies -1275.367705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8867 -2.0056 -0.2212 4.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2767 -115.3777 -112.4273 -2.1002 1.0911 -4.1696

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