GENERAL INFO

Title: 000180806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Br 1 Cl 1 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: -2244.06553723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4491 -7.1884 -1.6486 8.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7126 -188.4970 -186.9549 11.7373 21.8771 -1.6190

JOB |

Energies

Energy Value Units
SCF Done: -2244.06549087 Eh
Zero-point correction 0.225396 Eh
Thermal correction to Energy 0.251631 Eh
Thermal correction to Enthalpy 0.252575 Eh
Thermal correction to Gibbs Free Energy 0.163103 Eh
Sum of electronic and zero-point Energies -2243.840095 Eh
Sum of electronic and thermal Energies -2243.813860 Eh
Sum of electronic and thermal Enthalpies -2243.812916 Eh
Sum of electronic and thermal Free Energies -2243.902387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5845 6.7033 2.8699 8.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7184 -192.1326 -186.7792 -10.4069 -25.9951 -3.1340

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