GENERAL INFO

Title: 000176832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 5 N 1 O 2
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: -1167.58656876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8144 -0.0005 -1.6512 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7026 -123.7958 -113.0190 0.0023 15.0861 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1167.58656676 Eh
Zero-point correction 0.225374 Eh
Thermal correction to Energy 0.245148 Eh
Thermal correction to Enthalpy 0.246092 Eh
Thermal correction to Gibbs Free Energy 0.175789 Eh
Sum of electronic and zero-point Energies -1167.361192 Eh
Sum of electronic and thermal Energies -1167.341419 Eh
Sum of electronic and thermal Enthalpies -1167.340475 Eh
Sum of electronic and thermal Free Energies -1167.410778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8058 0.0004 1.6657 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3763 -123.7958 -112.9215 -0.0028 -14.8891 0.0007

Report data Creative Commons License
This HTML file Creative Commons License