GENERAL INFO

Title: 000179318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 2 F 9 N 2 O 1 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: -2936.04987443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 1.8284 0.7612 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5315 -202.3791 -185.2898 -13.1073 6.0154 -1.8169

JOB |

Energies

Energy Value Units
SCF Done: -2936.04986853 Eh
Zero-point correction 0.177442 Eh
Thermal correction to Energy 0.204884 Eh
Thermal correction to Enthalpy 0.205828 Eh
Thermal correction to Gibbs Free Energy 0.112606 Eh
Sum of electronic and zero-point Energies -2935.872427 Eh
Sum of electronic and thermal Energies -2935.844985 Eh
Sum of electronic and thermal Enthalpies -2935.844041 Eh
Sum of electronic and thermal Free Energies -2935.937263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2308 -1.8586 0.5803 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0472 -201.9994 -184.6933 -11.4190 -6.8981 0.4251

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