GENERAL INFO

Title: 000067578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41161
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: -1141.22193131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2241 -0.3593 -0.1966 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6596 -77.0398 -81.5294 -3.0468 -1.3449 1.7157

JOB |

Energies

Energy Value Units
SCF Done: -1141.22195266 Eh
Zero-point correction 0.101380 Eh
Thermal correction to Energy 0.112819 Eh
Thermal correction to Enthalpy 0.113763 Eh
Thermal correction to Gibbs Free Energy 0.062419 Eh
Sum of electronic and zero-point Energies -1141.120573 Eh
Sum of electronic and thermal Energies -1141.109133 Eh
Sum of electronic and thermal Enthalpies -1141.108189 Eh
Sum of electronic and thermal Free Energies -1141.159534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2068 -0.5271 -0.0002 3.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1465 -76.8471 -82.1016 -4.3062 -0.0005 0.0482

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