GENERAL INFO

Title: 000036963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 7 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: -1351.06893442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7851 -3.1704 -0.8821 3.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3768 -116.3789 -126.9806 4.3162 -1.4227 2.2290

JOB |

Energies

Energy Value Units
SCF Done: -1351.06888250 Eh
Zero-point correction 0.242819 Eh
Thermal correction to Energy 0.264779 Eh
Thermal correction to Enthalpy 0.265723 Eh
Thermal correction to Gibbs Free Energy 0.191739 Eh
Sum of electronic and zero-point Energies -1350.826063 Eh
Sum of electronic and thermal Energies -1350.804104 Eh
Sum of electronic and thermal Enthalpies -1350.803159 Eh
Sum of electronic and thermal Free Energies -1350.877143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8437 3.2432 0.3147 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0630 -116.3052 -126.9833 3.6323 1.7688 1.6872

Report data Creative Commons License
This HTML file Creative Commons License