GENERAL INFO

Title: 000132828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 F 3 N 1 O 2
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: -1467.92129549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6559 -3.7067 -1.9305 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8463 -125.5272 -128.1589 -1.4750 -5.4871 4.9339

JOB |

Energies

Energy Value Units
SCF Done: -1467.92128734 Eh
Zero-point correction 0.261317 Eh
Thermal correction to Energy 0.282139 Eh
Thermal correction to Enthalpy 0.283083 Eh
Thermal correction to Gibbs Free Energy 0.210252 Eh
Sum of electronic and zero-point Energies -1467.659971 Eh
Sum of electronic and thermal Energies -1467.639149 Eh
Sum of electronic and thermal Enthalpies -1467.638205 Eh
Sum of electronic and thermal Free Energies -1467.711036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3227 2.7906 -3.2668 4.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4552 -124.5115 -127.4420 7.2006 0.1479 -4.8610

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