GENERAL INFO

Title: 000160551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 3 O 1
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: -916.973437763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 -8.8455 0.0437 8.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7473 -117.0375 -113.9111 8.2601 -2.9828 1.1464

JOB |

Energies

Energy Value Units
SCF Done: -916.973471861 Eh
Zero-point correction 0.240741 Eh
Thermal correction to Energy 0.257242 Eh
Thermal correction to Enthalpy 0.258186 Eh
Thermal correction to Gibbs Free Energy 0.196526 Eh
Sum of electronic and zero-point Energies -916.732731 Eh
Sum of electronic and thermal Energies -916.716230 Eh
Sum of electronic and thermal Enthalpies -916.715286 Eh
Sum of electronic and thermal Free Energies -916.776946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1667 8.8756 0.4109 8.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2722 -116.3589 -113.6796 -9.5737 2.8743 0.8994

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