GENERAL INFO

Title: 000012887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 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: -769.565834540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2655 -2.1500 1.5350 3.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3879 -92.1916 -103.0829 -27.4390 2.0653 -0.5114

JOB |

Energies

Energy Value Units
SCF Done: -769.565834876 Eh
Zero-point correction 0.223249 Eh
Thermal correction to Energy 0.237313 Eh
Thermal correction to Enthalpy 0.238257 Eh
Thermal correction to Gibbs Free Energy 0.181131 Eh
Sum of electronic and zero-point Energies -769.342586 Eh
Sum of electronic and thermal Energies -769.328522 Eh
Sum of electronic and thermal Enthalpies -769.327578 Eh
Sum of electronic and thermal Free Energies -769.384704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2709 -2.1389 1.5425 3.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6900 -92.3530 -103.0527 -27.2035 2.0928 -0.5069

Report data Creative Commons License
This HTML file Creative Commons License