GENERAL INFO

Title: 000295222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClF3NO
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: -1275.05086483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5613 4.5146 -0.0081 5.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9055 -103.9851 -101.4500 -5.2233 -0.0086 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1275.05082563 Eh
Zero-point correction 0.173676 Eh
Thermal correction to Energy 0.188599 Eh
Thermal correction to Enthalpy 0.189543 Eh
Thermal correction to Gibbs Free Energy 0.127537 Eh
Sum of electronic and zero-point Energies -1274.877150 Eh
Sum of electronic and thermal Energies -1274.862227 Eh
Sum of electronic and thermal Enthalpies -1274.861282 Eh
Sum of electronic and thermal Free Energies -1274.923289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9645 4.1645 -0.0027 5.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7910 -104.0963 -101.4500 -7.5158 -0.0240 -0.0047

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