GENERAL INFO

Title: 000144895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 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: -1101.96586506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6721 -0.4000 0.1602 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3346 -73.8477 -73.2528 -1.6755 0.8358 1.7546

JOB |

Energies

Energy Value Units
SCF Done: -1101.96584464 Eh
Zero-point correction 0.073448 Eh
Thermal correction to Energy 0.083795 Eh
Thermal correction to Enthalpy 0.084739 Eh
Thermal correction to Gibbs Free Energy 0.036285 Eh
Sum of electronic and zero-point Energies -1101.892396 Eh
Sum of electronic and thermal Energies -1101.882050 Eh
Sum of electronic and thermal Enthalpies -1101.881105 Eh
Sum of electronic and thermal Free Energies -1101.929559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6110 -0.7113 -0.3533 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8018 -74.3981 -73.3181 2.4228 1.3635 -2.0133

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