GENERAL INFO

Title: 000180302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 3 N 3 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: -1421.24566013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2083 3.2483 3.5731 4.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4460 -117.9827 -113.9088 -12.0153 -15.4710 4.2495

JOB |

Energies

Energy Value Units
SCF Done: -1421.24568629 Eh
Zero-point correction 0.168132 Eh
Thermal correction to Energy 0.184867 Eh
Thermal correction to Enthalpy 0.185811 Eh
Thermal correction to Gibbs Free Energy 0.122035 Eh
Sum of electronic and zero-point Energies -1421.077554 Eh
Sum of electronic and thermal Energies -1421.060820 Eh
Sum of electronic and thermal Enthalpies -1421.059875 Eh
Sum of electronic and thermal Free Energies -1421.123651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9765 -4.4594 1.9850 4.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9849 -112.4214 -116.1675 -18.3463 10.1770 -6.3347

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