GENERAL INFO

Title: 000086440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 3 N 1 O 6 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: -2238.74896395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 2.1088 2.6585 3.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5764 -162.9523 -186.8160 12.6950 -1.0106 -17.5641

JOB |

Energies

Energy Value Units
SCF Done: -2238.74899517 Eh
Zero-point correction 0.219492 Eh
Thermal correction to Energy 0.244796 Eh
Thermal correction to Enthalpy 0.245740 Eh
Thermal correction to Gibbs Free Energy 0.160514 Eh
Sum of electronic and zero-point Energies -2238.529503 Eh
Sum of electronic and thermal Energies -2238.504200 Eh
Sum of electronic and thermal Enthalpies -2238.503255 Eh
Sum of electronic and thermal Free Energies -2238.588481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1079 -2.0867 2.6923 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7791 -163.9541 -187.6859 15.6282 1.3697 15.8920

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