GENERAL INFO

Title: 000182964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Br 2 F 6 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: -1706.11948721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4863 2.4296 -0.0077 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4065 -161.9586 -173.9838 13.5805 13.1852 -5.5262

JOB |

Energies

Energy Value Units
SCF Done: -1706.11947421 Eh
Zero-point correction 0.171529 Eh
Thermal correction to Energy 0.195367 Eh
Thermal correction to Enthalpy 0.196312 Eh
Thermal correction to Gibbs Free Energy 0.113762 Eh
Sum of electronic and zero-point Energies -1705.947945 Eh
Sum of electronic and thermal Energies -1705.924107 Eh
Sum of electronic and thermal Enthalpies -1705.923163 Eh
Sum of electronic and thermal Free Energies -1706.005712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7644 1.0337 -1.5052 5.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3055 -163.6297 -175.2381 1.9473 19.0435 -3.8571

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