GENERAL INFO

Title: 000176757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 3 N 3 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: -1574.81783834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7669 -1.8238 -1.8656 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9994 -142.2117 -132.0637 18.3919 13.1758 3.6600

JOB |

Energies

Energy Value Units
SCF Done: -1574.81782483 Eh
Zero-point correction 0.225146 Eh
Thermal correction to Energy 0.246476 Eh
Thermal correction to Enthalpy 0.247420 Eh
Thermal correction to Gibbs Free Energy 0.172603 Eh
Sum of electronic and zero-point Energies -1574.592679 Eh
Sum of electronic and thermal Energies -1574.571349 Eh
Sum of electronic and thermal Enthalpies -1574.570405 Eh
Sum of electronic and thermal Free Energies -1574.645222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5334 -2.3093 1.4986 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5054 -135.9730 -134.0184 -23.8273 9.0049 -5.3630

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