GENERAL INFO

Title: 000211900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FN2O2
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: -860.695857568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1765 0.0456 -0.8464 0.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2105 -102.7778 -103.9123 -8.9420 5.7579 3.6024

JOB |

Energies

Energy Value Units
SCF Done: -860.695859489 Eh
Zero-point correction 0.215609 Eh
Thermal correction to Energy 0.231073 Eh
Thermal correction to Enthalpy 0.232017 Eh
Thermal correction to Gibbs Free Energy 0.168105 Eh
Sum of electronic and zero-point Energies -860.480250 Eh
Sum of electronic and thermal Energies -860.464786 Eh
Sum of electronic and thermal Enthalpies -860.463842 Eh
Sum of electronic and thermal Free Energies -860.527754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1313 0.4937 0.6992 0.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6327 -106.0449 -100.2638 10.3220 -0.9882 -1.6271

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