GENERAL INFO

Title: 000164173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 3 N 1 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: -1503.35086131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1295 3.4416 3.2692 6.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1680 -131.6131 -128.9361 5.6302 11.9911 1.7117

JOB |

Energies

Energy Value Units
SCF Done: -1503.35085841 Eh
Zero-point correction 0.209132 Eh
Thermal correction to Energy 0.227126 Eh
Thermal correction to Enthalpy 0.228070 Eh
Thermal correction to Gibbs Free Energy 0.160461 Eh
Sum of electronic and zero-point Energies -1503.141726 Eh
Sum of electronic and thermal Energies -1503.123732 Eh
Sum of electronic and thermal Enthalpies -1503.122788 Eh
Sum of electronic and thermal Free Energies -1503.190397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7382 3.2512 -2.5634 6.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5981 -129.7603 -133.2282 15.2758 -4.6414 0.0429

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