GENERAL INFO

Title: 000179073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 F 2 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: -1322.05994604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5738 1.7662 0.8021 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3084 -111.1207 -109.9026 -18.3210 -1.2236 -5.1957

JOB |

Energies

Energy Value Units
SCF Done: -1322.05995703 Eh
Zero-point correction 0.175863 Eh
Thermal correction to Energy 0.192340 Eh
Thermal correction to Enthalpy 0.193284 Eh
Thermal correction to Gibbs Free Energy 0.129259 Eh
Sum of electronic and zero-point Energies -1321.884095 Eh
Sum of electronic and thermal Energies -1321.867617 Eh
Sum of electronic and thermal Enthalpies -1321.866673 Eh
Sum of electronic and thermal Free Energies -1321.930698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5312 -1.8605 -0.5902 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5635 -111.4601 -108.4028 18.5871 -0.5895 -3.3937

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