GENERAL INFO

Title: 000158833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 F 1 N 4 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: -1356.70136807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6649 -4.4346 0.7871 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3873 -125.1774 -124.0249 -21.5290 7.0019 -0.1989

JOB |

Energies

Energy Value Units
SCF Done: -1356.70134345 Eh
Zero-point correction 0.255501 Eh
Thermal correction to Energy 0.274686 Eh
Thermal correction to Enthalpy 0.275631 Eh
Thermal correction to Gibbs Free Energy 0.205444 Eh
Sum of electronic and zero-point Energies -1356.445842 Eh
Sum of electronic and thermal Energies -1356.426657 Eh
Sum of electronic and thermal Enthalpies -1356.425713 Eh
Sum of electronic and thermal Free Energies -1356.495900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7335 4.4753 0.4042 4.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5085 -123.9745 -124.4982 21.5312 -0.5861 -1.0482

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