GENERAL INFO

Title: 000180854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 F 5 N 2 O 4 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: -2459.92336296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3481 -6.0765 2.1266 11.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2260 -200.3894 -196.8727 32.6540 -21.9614 -3.0208

JOB |

Energies

Energy Value Units
SCF Done: -2459.92327157 Eh
Zero-point correction 0.295975 Eh
Thermal correction to Energy 0.327420 Eh
Thermal correction to Enthalpy 0.328364 Eh
Thermal correction to Gibbs Free Energy 0.228276 Eh
Sum of electronic and zero-point Energies -2459.627296 Eh
Sum of electronic and thermal Energies -2459.595852 Eh
Sum of electronic and thermal Enthalpies -2459.594908 Eh
Sum of electronic and thermal Free Energies -2459.694995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3212 5.4931 3.4308 11.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6612 -193.0572 -203.8048 -40.4804 -15.2262 -2.1135

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