GENERAL INFO

Title: 000179265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Br 3 Cl 1 F 3 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: -1802.25784585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 1.0597 -0.1441 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0500 -163.1064 -172.1112 5.0809 10.6069 -3.7523

JOB |

Energies

Energy Value Units
SCF Done: -1802.25787729 Eh
Zero-point correction 0.121596 Eh
Thermal correction to Energy 0.143390 Eh
Thermal correction to Enthalpy 0.144334 Eh
Thermal correction to Gibbs Free Energy 0.064784 Eh
Sum of electronic and zero-point Energies -1802.136281 Eh
Sum of electronic and thermal Energies -1802.114488 Eh
Sum of electronic and thermal Enthalpies -1802.113544 Eh
Sum of electronic and thermal Free Energies -1802.193093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6730 0.9642 -0.6256 1.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4517 -162.6982 -175.4295 1.3122 10.6907 -2.9366

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