GENERAL INFO

Title: 000063780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40402
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: -960.868257783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 3.6801 -0.0014 3.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5755 -121.5470 -105.4253 -1.6538 -0.0174 -0.2388

JOB |

Energies

Energy Value Units
SCF Done: -960.868257903 Eh
Zero-point correction 0.214687 Eh
Thermal correction to Energy 0.230904 Eh
Thermal correction to Enthalpy 0.231848 Eh
Thermal correction to Gibbs Free Energy 0.169180 Eh
Sum of electronic and zero-point Energies -960.653571 Eh
Sum of electronic and thermal Energies -960.637354 Eh
Sum of electronic and thermal Enthalpies -960.636410 Eh
Sum of electronic and thermal Free Energies -960.699078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 3.6678 -0.0304 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6844 -121.4829 -105.4314 1.7833 -0.0178 0.4095

Report data Creative Commons License
This HTML file Creative Commons License