GENERAL INFO

Title: 000157032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 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: -825.292592061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6243 2.1391 -0.5548 2.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4558 -94.3068 -93.3584 10.6854 0.2456 -0.9185

JOB |

Energies

Energy Value Units
SCF Done: -825.292543005 Eh
Zero-point correction 0.186701 Eh
Thermal correction to Energy 0.200872 Eh
Thermal correction to Enthalpy 0.201816 Eh
Thermal correction to Gibbs Free Energy 0.143616 Eh
Sum of electronic and zero-point Energies -825.105842 Eh
Sum of electronic and thermal Energies -825.091671 Eh
Sum of electronic and thermal Enthalpies -825.090727 Eh
Sum of electronic and thermal Free Energies -825.148927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7297 -2.1207 0.1819 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1365 -95.0020 -93.8273 -10.6034 -2.2520 -1.2941

Report data Creative Commons License
This HTML file Creative Commons License