GENERAL INFO

Title: 000067607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 F 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: -1141.24816672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 0.0211 0.0002 0.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4370 -73.9914 -81.9992 2.0352 0.0096 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1141.24817268 Eh
Zero-point correction 0.101786 Eh
Thermal correction to Energy 0.112378 Eh
Thermal correction to Enthalpy 0.113322 Eh
Thermal correction to Gibbs Free Energy 0.063931 Eh
Sum of electronic and zero-point Energies -1141.146387 Eh
Sum of electronic and thermal Energies -1141.135795 Eh
Sum of electronic and thermal Enthalpies -1141.134851 Eh
Sum of electronic and thermal Free Energies -1141.184242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 -0.0277 -0.0006 0.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6610 -74.4407 -81.9996 -4.3053 -0.0011 0.0019

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