GENERAL INFO

Title: 000198032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 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: -1250.60590292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 1.0962 0.0087 1.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5365 -77.4613 -94.1976 12.6660 0.0365 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -1250.60592801 Eh
Zero-point correction 0.112726 Eh
Thermal correction to Energy 0.124500 Eh
Thermal correction to Enthalpy 0.125444 Eh
Thermal correction to Gibbs Free Energy 0.074343 Eh
Sum of electronic and zero-point Energies -1250.493202 Eh
Sum of electronic and thermal Energies -1250.481428 Eh
Sum of electronic and thermal Enthalpies -1250.480484 Eh
Sum of electronic and thermal Free Energies -1250.531585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 -1.0240 -0.0074 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3308 -76.5978 -94.1976 -11.5099 -0.0230 0.0070

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