GENERAL INFO

Title: 000180809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 F 5 N 2 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: -2690.66705530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3673 -6.9544 -1.8408 8.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8770 -186.9739 -184.2960 10.7931 22.8083 -1.8608

JOB |

Energies

Energy Value Units
SCF Done: -2690.66702834 Eh
Zero-point correction 0.225996 Eh
Thermal correction to Energy 0.252877 Eh
Thermal correction to Enthalpy 0.253821 Eh
Thermal correction to Gibbs Free Energy 0.162008 Eh
Sum of electronic and zero-point Energies -2690.441032 Eh
Sum of electronic and thermal Energies -2690.414151 Eh
Sum of electronic and thermal Enthalpies -2690.413207 Eh
Sum of electronic and thermal Free Energies -2690.505020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4903 6.6727 2.4778 8.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2819 -187.8121 -183.6784 -12.3288 -25.9192 -2.7002

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