GENERAL INFO

Title: 000180800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 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: -2330.44814777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3565 -6.9802 -1.6704 8.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2259 -179.8103 -175.9453 11.5320 22.3467 -1.5813

JOB |

Energies

Energy Value Units
SCF Done: -2330.44812378 Eh
Zero-point correction 0.227313 Eh
Thermal correction to Energy 0.253830 Eh
Thermal correction to Enthalpy 0.254774 Eh
Thermal correction to Gibbs Free Energy 0.164052 Eh
Sum of electronic and zero-point Energies -2330.220811 Eh
Sum of electronic and thermal Energies -2330.194294 Eh
Sum of electronic and thermal Enthalpies -2330.193350 Eh
Sum of electronic and thermal Free Energies -2330.284072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4946 6.8956 1.6556 8.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4319 -179.6925 -175.1314 -15.8738 -23.7743 -2.0072

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