GENERAL INFO

Title: 000036970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1572.56928678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8108 -1.9611 -2.7158 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5936 -125.2338 -125.8936 -9.0968 7.2291 2.4718

JOB |

Energies

Energy Value Units
SCF Done: -1572.56929313 Eh
Zero-point correction 0.218155 Eh
Thermal correction to Energy 0.238950 Eh
Thermal correction to Enthalpy 0.239894 Eh
Thermal correction to Gibbs Free Energy 0.168476 Eh
Sum of electronic and zero-point Energies -1572.351138 Eh
Sum of electronic and thermal Energies -1572.330343 Eh
Sum of electronic and thermal Enthalpies -1572.329399 Eh
Sum of electronic and thermal Free Energies -1572.400817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8463 1.2570 -3.0491 5.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4032 -127.9370 -124.5243 -10.4551 -3.6595 -2.6231

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