GENERAL INFO

Title: 000112966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 3 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: -915.174917561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7331 -3.6869 0.2220 4.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5896 -104.6469 -98.1207 -7.4833 -0.0148 0.3565

JOB |

Energies

Energy Value Units
SCF Done: -915.174936508 Eh
Zero-point correction 0.247859 Eh
Thermal correction to Energy 0.264959 Eh
Thermal correction to Enthalpy 0.265904 Eh
Thermal correction to Gibbs Free Energy 0.204170 Eh
Sum of electronic and zero-point Energies -914.927078 Eh
Sum of electronic and thermal Energies -914.909977 Eh
Sum of electronic and thermal Enthalpies -914.909033 Eh
Sum of electronic and thermal Free Energies -914.970767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6830 -3.7255 -0.1862 4.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2120 -104.7748 -98.0842 7.1878 -0.3613 -0.2877

Report data Creative Commons License
This HTML file Creative Commons License