GENERAL INFO

Title: 000173917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Cl 5 F 3 N 2 O 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: -3318.82130946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8905 1.1944 -0.9464 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2043 -175.0654 -180.5453 -11.4893 1.1992 5.4098

JOB |

Energies

Energy Value Units
SCF Done: -3318.82128069 Eh
Zero-point correction 0.152966 Eh
Thermal correction to Energy 0.175742 Eh
Thermal correction to Enthalpy 0.176686 Eh
Thermal correction to Gibbs Free Energy 0.095508 Eh
Sum of electronic and zero-point Energies -3318.668315 Eh
Sum of electronic and thermal Energies -3318.645539 Eh
Sum of electronic and thermal Enthalpies -3318.644595 Eh
Sum of electronic and thermal Free Energies -3318.725773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9079 0.8522 1.2249 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7346 -172.4438 -182.3963 10.5146 4.0164 -4.2607

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