GENERAL INFO

Title: 000127636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 F 1 N 1 O 1
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: -1536.01764680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9608 -1.1868 1.6949 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3410 -91.2275 -103.2636 -1.6154 -3.9168 1.8062

JOB |

Energies

Energy Value Units
SCF Done: -1536.01762034 Eh
Zero-point correction 0.180025 Eh
Thermal correction to Energy 0.195703 Eh
Thermal correction to Enthalpy 0.196647 Eh
Thermal correction to Gibbs Free Energy 0.132963 Eh
Sum of electronic and zero-point Energies -1535.837596 Eh
Sum of electronic and thermal Energies -1535.821917 Eh
Sum of electronic and thermal Enthalpies -1535.820973 Eh
Sum of electronic and thermal Free Energies -1535.884657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9213 -1.7678 1.1099 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6784 -93.5718 -99.9479 0.5175 -4.7444 5.1014

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