GENERAL INFO

Title: 000109963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 11 N 1 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: -2161.50523511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0364 -3.0186 1.3077 6.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4311 -165.5674 -166.0683 5.6618 1.1986 -2.7196

JOB |

Energies

Energy Value Units
SCF Done: -2161.50516045 Eh
Zero-point correction 0.195573 Eh
Thermal correction to Energy 0.223383 Eh
Thermal correction to Enthalpy 0.224327 Eh
Thermal correction to Gibbs Free Energy 0.131977 Eh
Sum of electronic and zero-point Energies -2161.309587 Eh
Sum of electronic and thermal Energies -2161.281778 Eh
Sum of electronic and thermal Enthalpies -2161.280834 Eh
Sum of electronic and thermal Free Energies -2161.373184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0564 2.9868 -1.3007 6.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6346 -163.0804 -168.4632 3.7372 -5.5395 -0.1751

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