GENERAL INFO

Title: 000188179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 2 F 7 N 2 O 2
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: -2569.53267340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8987 -2.8669 -0.7473 6.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5508 -199.3483 -194.3059 12.9147 -2.6226 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -2569.53267904 Eh
Zero-point correction 0.263636 Eh
Thermal correction to Energy 0.292466 Eh
Thermal correction to Enthalpy 0.293410 Eh
Thermal correction to Gibbs Free Energy 0.199616 Eh
Sum of electronic and zero-point Energies -2569.269043 Eh
Sum of electronic and thermal Energies -2569.240213 Eh
Sum of electronic and thermal Enthalpies -2569.239269 Eh
Sum of electronic and thermal Free Energies -2569.333063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9824 2.5931 1.0320 6.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1636 -199.2171 -196.0119 7.6686 9.2612 -2.9575

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