GENERAL INFO

Title: 000279881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN2O
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: -746.327039679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2533 -1.2394 -1.1226 2.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7563 -90.1943 -95.3413 -9.4181 3.8027 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -746.327037421 Eh
Zero-point correction 0.184444 Eh
Thermal correction to Energy 0.197377 Eh
Thermal correction to Enthalpy 0.198322 Eh
Thermal correction to Gibbs Free Energy 0.143297 Eh
Sum of electronic and zero-point Energies -746.142593 Eh
Sum of electronic and thermal Energies -746.129660 Eh
Sum of electronic and thermal Enthalpies -746.128716 Eh
Sum of electronic and thermal Free Energies -746.183740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2669 -1.2255 -1.1106 2.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4538 -90.1262 -95.4216 -9.3230 3.7975 0.8364

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