GENERAL INFO

Title: 000183950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -789.547947463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9348 -2.2098 -1.2558 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9741 -89.6831 -86.1562 10.7333 0.7363 -0.7327

JOB |

Energies

Energy Value Units
SCF Done: -789.548016540 Eh
Zero-point correction 0.227203 Eh
Thermal correction to Energy 0.241169 Eh
Thermal correction to Enthalpy 0.242114 Eh
Thermal correction to Gibbs Free Energy 0.183267 Eh
Sum of electronic and zero-point Energies -789.320814 Eh
Sum of electronic and thermal Energies -789.306847 Eh
Sum of electronic and thermal Enthalpies -789.305903 Eh
Sum of electronic and thermal Free Energies -789.364749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8105 -1.2156 2.4379 4.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2772 -87.8817 -88.1919 -8.1006 6.7426 2.0047

Report data Creative Commons License
This HTML file Creative Commons License