GENERAL INFO

Title: 000063469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 2 N 2 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: -960.868137222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 3.5653 -1.5820 4.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7453 -121.1366 -110.5222 -3.1750 -10.5320 0.5197

JOB |

Energies

Energy Value Units
SCF Done: -960.868136639 Eh
Zero-point correction 0.214787 Eh
Thermal correction to Energy 0.230959 Eh
Thermal correction to Enthalpy 0.231903 Eh
Thermal correction to Gibbs Free Energy 0.169808 Eh
Sum of electronic and zero-point Energies -960.653350 Eh
Sum of electronic and thermal Energies -960.637178 Eh
Sum of electronic and thermal Enthalpies -960.636233 Eh
Sum of electronic and thermal Free Energies -960.698328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8924 3.5027 1.6758 4.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0998 -121.0007 -110.3118 3.6447 -10.4613 -0.8642

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