GENERAL INFO

Title: 000179322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 1 F 9 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: -2704.26818083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0595 -5.6976 -4.2743 7.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1989 -191.8751 -202.1080 17.1787 4.1676 7.3411

JOB |

Energies

Energy Value Units
SCF Done: -2704.26818852 Eh
Zero-point correction 0.226284 Eh
Thermal correction to Energy 0.257608 Eh
Thermal correction to Enthalpy 0.258552 Eh
Thermal correction to Gibbs Free Energy 0.154848 Eh
Sum of electronic and zero-point Energies -2704.041904 Eh
Sum of electronic and thermal Energies -2704.010580 Eh
Sum of electronic and thermal Enthalpies -2704.009636 Eh
Sum of electronic and thermal Free Energies -2704.113341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 5.2881 -4.7352 7.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1555 -193.9560 -200.5934 15.8749 -4.9569 -7.8037

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