GENERAL INFO

Title: 000289312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183495
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: -1189.68343492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 0.2769 0.2922 1.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3821 -108.6205 -106.1584 -5.0786 0.3589 0.7205

JOB |

Energies

Energy Value Units
SCF Done: -1189.68342477 Eh
Zero-point correction 0.186881 Eh
Thermal correction to Energy 0.201071 Eh
Thermal correction to Enthalpy 0.202015 Eh
Thermal correction to Gibbs Free Energy 0.142116 Eh
Sum of electronic and zero-point Energies -1189.496544 Eh
Sum of electronic and thermal Energies -1189.482354 Eh
Sum of electronic and thermal Enthalpies -1189.481410 Eh
Sum of electronic and thermal Free Energies -1189.541309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5030 0.3392 -0.0090 1.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8240 -106.1763 -109.5119 -0.1701 0.0238 0.0169

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