GENERAL INFO

Title: 000180835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 6 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: -2480.57096447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2449 -5.5728 -0.4233 10.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9763 -194.2888 -193.1386 31.3280 22.0689 0.1690

JOB |

Energies

Energy Value Units
SCF Done: -2480.57092746 Eh
Zero-point correction 0.233075 Eh
Thermal correction to Energy 0.262206 Eh
Thermal correction to Enthalpy 0.263150 Eh
Thermal correction to Gibbs Free Energy 0.167152 Eh
Sum of electronic and zero-point Energies -2480.337853 Eh
Sum of electronic and thermal Energies -2480.308722 Eh
Sum of electronic and thermal Enthalpies -2480.307778 Eh
Sum of electronic and thermal Free Energies -2480.403775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2958 3.6737 4.0988 10.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4016 -192.1814 -195.0454 36.1439 15.5085 -1.9185

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