GENERAL INFO

Title: 000033245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 F 1 N 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: -1169.78241396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3463 -0.4303 0.0001 2.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7439 -96.0099 -111.4824 -3.1804 -0.0026 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1169.78241375 Eh
Zero-point correction 0.197961 Eh
Thermal correction to Energy 0.212569 Eh
Thermal correction to Enthalpy 0.213513 Eh
Thermal correction to Gibbs Free Energy 0.153850 Eh
Sum of electronic and zero-point Energies -1169.584453 Eh
Sum of electronic and thermal Energies -1169.569845 Eh
Sum of electronic and thermal Enthalpies -1169.568901 Eh
Sum of electronic and thermal Free Energies -1169.628563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3441 0.4425 -0.0002 2.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2826 -96.2323 -111.4824 3.6811 0.0021 0.0008

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