GENERAL INFO

Title: 000124469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 1 N 3 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: -951.634290851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1013 3.8751 0.4225 4.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5609 -135.9658 -114.2117 -4.3084 -7.1930 3.3803

JOB |

Energies

Energy Value Units
SCF Done: -951.634332258 Eh
Zero-point correction 0.193036 Eh
Thermal correction to Energy 0.208549 Eh
Thermal correction to Enthalpy 0.209493 Eh
Thermal correction to Gibbs Free Energy 0.148493 Eh
Sum of electronic and zero-point Energies -951.441297 Eh
Sum of electronic and thermal Energies -951.425783 Eh
Sum of electronic and thermal Enthalpies -951.424839 Eh
Sum of electronic and thermal Free Energies -951.485839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0105 -3.9210 -0.1078 4.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8393 -134.7038 -115.0077 5.8460 6.3880 5.0807

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