GENERAL INFO

Title: 000210590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClF3NO
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: -1471.29033351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1295 0.7674 5.9091 6.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3103 -126.7135 -139.0050 -0.3022 -0.2202 -1.5289

JOB |

Energies

Energy Value Units
SCF Done: -1471.29032850 Eh
Zero-point correction 0.312192 Eh
Thermal correction to Energy 0.335511 Eh
Thermal correction to Enthalpy 0.336455 Eh
Thermal correction to Gibbs Free Energy 0.256753 Eh
Sum of electronic and zero-point Energies -1470.978137 Eh
Sum of electronic and thermal Energies -1470.954818 Eh
Sum of electronic and thermal Enthalpies -1470.953873 Eh
Sum of electronic and thermal Free Energies -1471.033576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0911 0.7595 5.9173 6.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4249 -126.7483 -140.7698 -0.2775 -0.6979 -1.7923

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