GENERAL INFO

Title: 000086389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Br 2 F 6 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: -1781.24235175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7583 -6.3778 1.5961 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7160 -165.0057 -174.5059 -28.6028 -4.2942 2.4006

JOB |

Energies

Energy Value Units
SCF Done: -1781.24235774 Eh
Zero-point correction 0.174719 Eh
Thermal correction to Energy 0.200707 Eh
Thermal correction to Enthalpy 0.201651 Eh
Thermal correction to Gibbs Free Energy 0.112095 Eh
Sum of electronic and zero-point Energies -1781.067639 Eh
Sum of electronic and thermal Energies -1781.041651 Eh
Sum of electronic and thermal Enthalpies -1781.040706 Eh
Sum of electronic and thermal Free Energies -1781.130263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6128 5.4850 -3.6521 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0401 -162.4174 -177.1262 27.8870 -6.2239 1.1015

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