GENERAL INFO

Title: 000059773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 2 F 2 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: -1867.40109817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5742 -0.2972 3.7124 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3560 -149.7610 -140.0945 1.0344 -14.0162 0.7152

JOB |

Energies

Energy Value Units
SCF Done: -1867.40109843 Eh
Zero-point correction 0.289689 Eh
Thermal correction to Energy 0.311158 Eh
Thermal correction to Enthalpy 0.312102 Eh
Thermal correction to Gibbs Free Energy 0.233776 Eh
Sum of electronic and zero-point Energies -1867.111410 Eh
Sum of electronic and thermal Energies -1867.089941 Eh
Sum of electronic and thermal Enthalpies -1867.088997 Eh
Sum of electronic and thermal Free Energies -1867.167323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5829 -0.3272 -3.7061 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6665 -149.7298 -140.0418 -1.5048 -15.9111 -0.4705

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