GENERAL INFO

Title: 000036969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 6 O 2 S 1
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: -1533.33398548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3841 -0.0257 0.2829 7.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4014 -117.6775 -115.6959 2.4614 2.9630 -1.8539

JOB |

Energies

Energy Value Units
SCF Done: -1533.33397924 Eh
Zero-point correction 0.191002 Eh
Thermal correction to Energy 0.210024 Eh
Thermal correction to Enthalpy 0.210968 Eh
Thermal correction to Gibbs Free Energy 0.143330 Eh
Sum of electronic and zero-point Energies -1533.142977 Eh
Sum of electronic and thermal Energies -1533.123955 Eh
Sum of electronic and thermal Enthalpies -1533.123011 Eh
Sum of electronic and thermal Free Energies -1533.190649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3741 -0.1220 0.4685 7.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0859 -117.2681 -115.7470 2.7511 -3.8134 1.8147

Report data Creative Commons License
This HTML file Creative Commons License