GENERAL INFO

Title: 000180861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 F 5 N 2 O 3 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: -2384.88530681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7570 -2.3251 2.5962 11.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4161 -184.3568 -199.3265 -5.4080 5.2376 -1.1177

JOB |

Energies

Energy Value Units
SCF Done: -2384.88530011 Eh
Zero-point correction 0.293739 Eh
Thermal correction to Energy 0.323564 Eh
Thermal correction to Enthalpy 0.324509 Eh
Thermal correction to Gibbs Free Energy 0.228157 Eh
Sum of electronic and zero-point Energies -2384.591561 Eh
Sum of electronic and thermal Energies -2384.561736 Eh
Sum of electronic and thermal Enthalpies -2384.560792 Eh
Sum of electronic and thermal Free Energies -2384.657143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9110 2.9655 -0.1623 11.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3098 -195.3531 -186.8935 -4.9199 7.4380 -6.3809

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