GENERAL INFO

Title: 000261381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN2O2
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: -821.394177484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5570 6.0793 -0.4161 6.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8672 -101.6378 -100.1040 -9.8965 -3.7869 -1.5919

JOB |

Energies

Energy Value Units
SCF Done: -821.394174742 Eh
Zero-point correction 0.187891 Eh
Thermal correction to Energy 0.201497 Eh
Thermal correction to Enthalpy 0.202441 Eh
Thermal correction to Gibbs Free Energy 0.146431 Eh
Sum of electronic and zero-point Energies -821.206283 Eh
Sum of electronic and thermal Energies -821.192678 Eh
Sum of electronic and thermal Enthalpies -821.191734 Eh
Sum of electronic and thermal Free Energies -821.247744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7845 5.9904 -0.1783 6.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3397 -99.7650 -100.5311 9.6885 -4.6180 1.7607

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