GENERAL INFO

Title: 000155357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 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: -936.869373784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8306 -2.4249 -1.0913 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4316 -117.0306 -115.6396 11.7200 -5.9335 7.0766

JOB |

Energies

Energy Value Units
SCF Done: -936.869350321 Eh
Zero-point correction 0.228564 Eh
Thermal correction to Energy 0.244798 Eh
Thermal correction to Enthalpy 0.245742 Eh
Thermal correction to Gibbs Free Energy 0.182718 Eh
Sum of electronic and zero-point Energies -936.640787 Eh
Sum of electronic and thermal Energies -936.624552 Eh
Sum of electronic and thermal Enthalpies -936.623608 Eh
Sum of electronic and thermal Free Energies -936.686632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7573 -2.4368 -1.1813 3.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2218 -116.7572 -115.8883 11.6406 -5.9862 7.3925

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