GENERAL INFO

Title: 000014594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 F 1 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: -1611.22764480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8537 1.6393 -2.4033 3.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5963 -110.5664 -100.7468 5.2569 1.1540 -1.3019

JOB |

Energies

Energy Value Units
SCF Done: -1611.22769347 Eh
Zero-point correction 0.185438 Eh
Thermal correction to Energy 0.201549 Eh
Thermal correction to Enthalpy 0.202493 Eh
Thermal correction to Gibbs Free Energy 0.137136 Eh
Sum of electronic and zero-point Energies -1611.042255 Eh
Sum of electronic and thermal Energies -1611.026145 Eh
Sum of electronic and thermal Enthalpies -1611.025201 Eh
Sum of electronic and thermal Free Energies -1611.090558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 1.8999 2.1051 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6141 -108.8063 -101.4673 -2.3268 4.5272 3.0046

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