GENERAL INFO

Title: 000187585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 F 5 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: -2450.90618519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9699 0.0005 -2.0954 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9329 -150.5761 -140.8363 -0.0006 -1.9714 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -2450.90618405 Eh
Zero-point correction 0.138681 Eh
Thermal correction to Energy 0.159256 Eh
Thermal correction to Enthalpy 0.160201 Eh
Thermal correction to Gibbs Free Energy 0.084669 Eh
Sum of electronic and zero-point Energies -2450.767503 Eh
Sum of electronic and thermal Energies -2450.746928 Eh
Sum of electronic and thermal Enthalpies -2450.745984 Eh
Sum of electronic and thermal Free Energies -2450.821515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9631 0.0005 2.1017 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6188 -150.5761 -140.7851 -0.0026 -2.8836 0.0236

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