GENERAL INFO

Title: 000003374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 O 3
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: -919.870500610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2892 -7.3011 0.1950 8.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3790 -112.2922 -108.6538 10.3293 -1.1476 0.8098

JOB |

Energies

Energy Value Units
SCF Done: -919.870499278 Eh
Zero-point correction 0.233634 Eh
Thermal correction to Energy 0.249526 Eh
Thermal correction to Enthalpy 0.250470 Eh
Thermal correction to Gibbs Free Energy 0.189788 Eh
Sum of electronic and zero-point Energies -919.636865 Eh
Sum of electronic and thermal Energies -919.620974 Eh
Sum of electronic and thermal Enthalpies -919.620030 Eh
Sum of electronic and thermal Free Energies -919.680711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3632 7.2542 -0.2798 8.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2729 -113.0547 -108.6324 -10.0852 1.0610 0.8118

Report data Creative Commons License
This HTML file Creative Commons License