GENERAL INFO

Title: 000129801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 1 N 5
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: -1334.46500933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9097 1.1749 2.1097 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4859 -126.3009 -119.2180 6.4706 -0.4622 -2.4946

JOB |

Energies

Energy Value Units
SCF Done: -1334.46496756 Eh
Zero-point correction 0.226101 Eh
Thermal correction to Energy 0.242661 Eh
Thermal correction to Enthalpy 0.243606 Eh
Thermal correction to Gibbs Free Energy 0.179008 Eh
Sum of electronic and zero-point Energies -1334.238867 Eh
Sum of electronic and thermal Energies -1334.222306 Eh
Sum of electronic and thermal Enthalpies -1334.221362 Eh
Sum of electronic and thermal Free Energies -1334.285960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9567 -0.5941 -2.2814 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8686 -124.1724 -119.9590 -9.5787 -0.8394 -3.6942

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