GENERAL INFO

Title: 000181006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 F 1 O 3
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: -1327.46464512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6836 -2.6279 -0.4104 3.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9115 -108.4903 -119.1905 2.2751 -6.0948 8.4956

JOB |

Energies

Energy Value Units
SCF Done: -1327.46461556 Eh
Zero-point correction 0.269719 Eh
Thermal correction to Energy 0.289643 Eh
Thermal correction to Enthalpy 0.290587 Eh
Thermal correction to Gibbs Free Energy 0.218494 Eh
Sum of electronic and zero-point Energies -1327.194897 Eh
Sum of electronic and thermal Energies -1327.174973 Eh
Sum of electronic and thermal Enthalpies -1327.174028 Eh
Sum of electronic and thermal Free Energies -1327.246122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7740 2.2794 -1.1776 3.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2034 -112.6801 -114.2259 3.6771 5.4582 -9.2684

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