GENERAL INFO

Title: 000129578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 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: -613.938929404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3538 -1.2650 0.0588 1.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9255 -50.3953 -68.6346 5.8209 -1.1224 -0.1799

JOB |

Energies

Energy Value Units
SCF Done: -613.938939513 Eh
Zero-point correction 0.145008 Eh
Thermal correction to Energy 0.156850 Eh
Thermal correction to Enthalpy 0.157794 Eh
Thermal correction to Gibbs Free Energy 0.107387 Eh
Sum of electronic and zero-point Energies -613.793931 Eh
Sum of electronic and thermal Energies -613.782090 Eh
Sum of electronic and thermal Enthalpies -613.781146 Eh
Sum of electronic and thermal Free Energies -613.831552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 1.2829 -0.0146 1.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2937 -65.0705 -68.5938 -21.3828 0.0204 0.0091

Report data Creative Commons License
This HTML file Creative Commons License