GENERAL INFO

Title: 000242883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFNO
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: -1189.68766727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6551 3.0424 0.3669 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1969 -102.8180 -108.9816 12.9698 1.6254 1.5374

JOB |

Energies

Energy Value Units
SCF Done: -1189.68769211 Eh
Zero-point correction 0.186924 Eh
Thermal correction to Energy 0.201150 Eh
Thermal correction to Enthalpy 0.202094 Eh
Thermal correction to Gibbs Free Energy 0.143847 Eh
Sum of electronic and zero-point Energies -1189.500768 Eh
Sum of electronic and thermal Energies -1189.486542 Eh
Sum of electronic and thermal Enthalpies -1189.485598 Eh
Sum of electronic and thermal Free Energies -1189.543845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7915 2.9592 0.4050 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8396 -102.6742 -108.9178 14.0036 1.7474 1.7121

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